seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ | O=C(c1ccccc1)c1ccc(cc1)c1nc2c(n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1)cccc2 | 0.0244 | 7.61261 | O=C(c1ccccc1)c1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1 | 0.709395 |
TENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVGPHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDEVHHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEVPPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPAKAV | CCCC(=O)O | 1,300 | 2.886057 | CCCC(=O)O | -2.320698 |
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNKTPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVP | O=C1Nc2c(C)ccnc2N(c2c1cccn2)C1CC1 | 1.165 | 5.933674 | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | -0.366935 |
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY | O=C([C@@H](C[P@@](=O)(c1ccccc1)O)Cc1onc(c1)c1ccccc1)N[C@H](C(=O)N)CC1=CN=C2C1=CCC=C2 | 0.013 | 7.886056 | NC(=O)[C@H](CC1=CN=C2C=CCC=C12)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)(O)c1ccccc1 | 0.884696 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CN(c1cccc(c1)c1cccc(c1)C(=O)O)C | 220 | 3.657577 | CN(C)c1cccc(-c2cccc(C(=O)O)c2)c1 | -1.826093 |
SEQSICQARAAVMVYDDANKKWVPAGGSTGFSRVHIYHHTGNNTFRVVGRKIQDHQVVINCAIPKGLKYNQATQTFHQWRDARQVYGLNFGSKEDANVFASAMMHALEVL | CC(=O)N[C@H](C(=O)N1CCC[C@@]21C=C[C@H]1N(C2=O)[C@@H](CC1)C(=O)N1CC[C@H]2[C@H]1C(=O)N1[C@@H](C=C2)CC[C@H]1C(=O)O)Cc1ccccc1Cl | 2.4 | 5.619789 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC[C@]12C=C[C@@H]1CC[C@@H](C(=O)N3CC[C@@H]4C=C[C@H]5CC[C@@H](C(=O)O)N5C(=O)[C@H]43)N1C2=O | -0.56816 |
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | COc1cccc(c1)C1=CCC2=C(N=NC2=C1)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)CC | 0.015 | 7.823909 | CC[NH+]1CCN(c2ccc(C(=O)NC3=C4CC=C(c5cccc(OC)c5)C=C4N=N3)cc2)CC1 | 0.844854 |
SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKRG | CC1=C(/C=C/n2cnc3c2ncnc3Nc2ccc(cc2)P(=O)(C)C)[C@H]2C(=NN=C2)C=C1 | 0.0005 | 9.30103 | CC1=C(/C=C/n2cnc3c(Nc4ccc(P(C)(C)=O)cc4)ncnc32)[C@@H]2C=NN=C2C=C1 | 1.791806 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)NCc1ccccc1 | 0.014 | 7.853872 | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 0.864063 |
AGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)c1ccc(cc1)CN1c2ccccc2Sc2c1nccc2 | 0.005 | 8.30103 | O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1 | 1.150727 |
KQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPSHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O | 3.27 | 5.485452 | Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O | -0.654281 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCN(c1ccc2c(c1)oc(=O)cc2COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O)C(C)C)CC | 0.00018 | 9.744727 | CCN(CC)c1ccc2c(COC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)C(C)C)cc(=O)oc2c1 | 2.076251 |
QFYSVQVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLSRPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTASTNFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGELVKGSVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTVRNYVENRPAYPGIAFEELFPDWIFPSERDKIKTSQARDLLSKMLVIDPDKRISVDEALRHPYITVWYDPAEAEAPPPQIHAIEEWKELIYKEVM | O=C(c1ccco1)Nc1cccc(c1)C1=NN=C2C1=C[C@H](C=C2)c1ncn[nH]1 | 0.12 | 6.920819 | O=C(Nc1cccc(C2=NN=C3C=C[C@H](c4ncn[nH]4)C=C32)c1)c1ccco1 | 0.265902 |
PDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@@H](C(C)(C)C)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F | 0.00013 | 9.886057 | CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O | 2.166854 |
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKAKNVVPLYDLLLEMLDAHRL | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)[C@H](CC)C)NC(=O)[C@H](CC1=NC=NC1)[NH3+] | 0.65 | 6.187087 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O | -0.204478 |
PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKTETLLVQNANPDCKTILKALGPGATLEEMMTACQ | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)[C@H](O)C)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+] | 49 | 4.309804 | CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O | -1.407964 |
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEAE | NC(=O)c1cc2c(s1)c(cnc2N)C(=O)N | 34 | 4.468521 | NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1 | -1.306214 |
TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARVRQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGSLVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIEQWNPVGLVGIITAFNFPVAVYGWNNAIAMICGNVCLWKGAPTTSLISVAVTKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGKQVGLMVQERFGRSLLELGNNAIIAFEDADLSLVVPSALFAAVGTAGQRCTTARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSMFLGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFAPILYVFKFKNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGIVNVNISDAWKQYMRRSTCTINYQGIKFQ | CCN(c1ccc(cc1)C=O)CC | 0.04 | 7.39794 | CCN(CC)c1ccc(C=O)cc1 | 0.571775 |
DLTFRLLRESFADAVSWVAKNLPVLSGVLLTGSDNGLTISGFDYEVSAEAQVGAEIVSPGSVLVSGRLLSDITRALPNKPVDVHVEGNRVALTCGNARFSLPTMPVEDYPTLPTLPEETGLLPAELFAEAISQVAIAAGRDDTLPMLTGIRVEILGETVVLAATDRFRLAVRELKWSASSPDIEAAVLVPAKTLAEAAKAGIGGSDVRLSLGTGPGVGKDGLLGISGNGKRSTTRLLDAEFPKFRQLLPTEHTAVATMDVAELIEAIKLVALVAAQVRMEFADGSVRLSAGADDVGRAEEDLVVDYAGEPLTIAFNPTYLTDGLSSLRSERVSFGFTTAGKPALLRPVSGNGNGPFPAVSTDYVYLLMPVRLP | CC(C[C@@H]1NC(=O)[C@H]([C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)C)CC(C)C)C)C(C)C)CCC2)N(C(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](N(C(=O)C)C)C(C)C)C)C)C | 0.0001 | 10 | CC(=O)N(C)[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)O[C@@H]1C)C(C)C | 2.239901 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND | ONC(=O)[C@@H](c1ccc(cc1)Br)NC(=O)C(C)(C)C | 0.041 | 7.387216 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1 | 0.5649 |
RQFASHFLPPLYWLVFIVGALGNSLVILVYWYCARAKTATDMFLLNLAIADLLFLVTLPFWAIATFMCKVVNSMYKMNFYSCVLLIMCICVDRYIAIAQAMRAHTWREKRLLYSKMVCFTIWVLAAALCIPEILYCTTKLKSAVLALKVILGFFLPFVVMACCYTIIIHTLIQAKKSSKHKALKATITVLTVFVLSQFPYNCILLVQTIDAYAMFISNCAVSTAIDICFQVTQAIAFFHSCLNPVLYVFVGERFRRDLVKTLKNLGAISQAAAHH | Clc1ccc(c(c1)C(=O)c1ccn(=O)cc1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C | 0.00011 | 9.958608 | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 | 2.213365 |
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl | 0.002 | 8.69897 | CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1 | 1.405838 |
TAAVAIRVAKKKLAKPPLDLHYLGDRVLRQPAKRVSRIDDELRQTIRQMLQTMYSADGIGLAAPQVGINKQLIVIDLELPPLVLINPKIERTAGDLEQCQEGCLSIPGVYLDVERPEIVEVSYKDENGRPQRLVADGLLARCIQHEMDHLNGVLFVDRVENRLELNEALDKKGFAVQAVRPV | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO | 0.01 | 8 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 0.957743 |
MPIASYAQELKLALHQYPNFPSEGILFEDFLPIFRNPGLFQKLIDAFKLHLEEAFPEVKIDYIVGLESRGFLFGPTLALALGVGFVPVRKAGKLPGECFKATYLFEIQKNAIPAGSNVIIVDDIIATGGSAAAAGELVEQLEANLLEYNFVMELDFLKGRSKLNAPVFTLLN | O[C@@H]1[C@H](COP(=O)(O)O)[NH2+][C@H]([C@@H]1O)COP(=O)(O)O | 14.9 | 4.826814 | O=P(O)(O)OC[C@@H]1[NH2+][C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.07652 |
MPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA | Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O | 0.087 | 7.060481 | Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1 | 0.355437 |
TKQVSWKLVTQYALDTKCEDVFLLMGMYLNFQEAPAACAACAAADQPNHFNHHEKHYYNAQIFADSKNQKSICQQAVDTVAAKQRVDSLHMTREEMLVERFNFLLDKMDLIFGAHGNAVLEQYMAGVAWIHCLLPQMDTVIYEFLKCIVLNIPKKRYWLFKGPIDSGKTTLAAALLDLCGGKSLNVNMPLERLNFELGVGIDQFMVVFEDVKGTGAESRDLPSGHGISNLDCLRDYLDGSVKVNLERKHQNKRTQVFPPGIVTMNEYSVPRTLQARFVRQIDFRPKAYLRKSLSCSEYLLEKRILQSGMTLLLLLIWFRPVADFAAAIHERIVQWKERLDLEISMYTFSTMKANVGMGAPILD | CC(=O)Nc1ccc(cc1)Oc1ccccc1c1sc2c(n1)ccnc2 | 0.9 | 6.045757 | CC(=O)Nc1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1 | -0.295081 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br | 38 | 4.420217 | Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1 | -1.337181 |
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKER | Cc1nc(=N)[nH]c(=S)[nH]1 | 150 | 3.823909 | Cc1nc(=N)[nH]c(=S)[nH]1 | -1.719461 |
AHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPLDCGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENGQPAGVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPESRNNCRLIVYQEPTDGNSFSLSQEVLRHIRQ | N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1O[P@](=O)(O)OC[C@@H]1[C@@H](O[P@@](=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O | 0.3 | 6.522879 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@@H]4O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]5O)c2[nH]1 | 0.010792 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG | CCCC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)Cl)CCS(=O)(=O)c1ccccc1 | 0.1 | 7 | CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1 | 0.316664 |
LEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRGGHSLNVKLVKELAKKQKLT | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO | 3.9 | 5.408936 | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O | -0.703334 |
FNVSLMEKLKWKIKCIENKFLNYRLTTNETVVAETEYGKVKGVKRLTVYDDSYYSFEGIPYAQPPVGELRFKAPQRPTPWAGVRDCCNHKDKSVQVDFITGKVCGSEDCLYLSVYTNNLNPETKRPVLVYIHGGGFIIGENHRDMYGPDYFIKKDVVLINIQYRLGALGFLSLNSEDLNVPGNAGLKDQVMALRWIKNNCANFGGNPDNITVFGESAGAASTHYMMLTEQTRGLFHRGILMSGNAICPWANTQCQHRAFTLAKLAGYKGEDNDKDVLEFLMKAKPQDLIKLEEKVLTLEERTNKVMFPFGPTVEPYQTADCVLPKHPREMVKTAWGNSIPTMMGNTSYEGLFFTSILKQMPLLVKELETCVNFVPSELADAERTAPETLEMGAKIKKAHVTGETPTADNFMDLCSHFYFWFPMHRLLQLRFNHTSGTPVYLYRFDFDSEDLINPYRIMRSGRGVKGVSHTDELTYFFWNQLAKRMPKESREYKTIERMTGIWTQFATTGNPYSNEIEGMENVSWDPIEKSDEVYKCLNISDELKMIDVPEMGKIKQWESMFEKHRDLF | OBc1cc(Br)cc(c1)[N+]1=CCC=C1 | 0.00052 | 9.283997 | OBc1cc(Br)cc([N+]2=CCC=C2)c1 | 1.780886 |
TIAVTGSIATDHLMRFPGRFSEVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC | 2.3 | 5.638272 | CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.556311 |
ERVFAAESIIKRRIRKGRIEYLVKWKGWAIKYSTWEPEENILDSRLIAAFEQKERE | OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C | 500 | 3.30103 | C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O | -2.054668 |
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA | Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O | 0.00252 | 8.598599 | Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1 | 1.341492 |
REDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSA | CCO[P@H](=O)C | 0.00023 | 9.638272 | CCO[P@@H](C)=O | 2.008004 |
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEH | CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC | 0.23 | 6.638272 | CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N | 0.084768 |
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)CC(C)C | 5.78 | 5.238072 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C | -0.812871 |
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL | OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N | 2.7 | 5.568636 | Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1 | -0.600953 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESKAFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | FC(Sc1ccc(cc1)Nc1ncnc2c1cccc2)(F)F | 0.086 | 7.065502 | FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1 | 0.358656 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1ccc(cc1)O)CC(C)C)CC(C)C)CCC(=O)O)CO)C(C)C)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)CC(C)C)CC(C)C | 1.6 | 5.79588 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(C)C)C(=O)O | -0.455272 |
SDQTWVQCDACLKWRKLPDGMLPEKWYCSNNPDPQFRNCEVPEEPE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 6.8 | 5.167491 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.858119 |
GFKAGVTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVVGEDNQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRSACKWSPELAAACEIWK | O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COP(=O)(O)O | 8.5 | 5.070581 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.920246 |
VQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRG | Fc1cc(CNC(=O)[C@@]2(O)CCN(C2=O)c2ccccc2)cc(c1)Cl | 0.06 | 7.221849 | O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccccc2)C1=O | 0.458886 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N | 0.001 | 9 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 1.598822 |
ELQQNFTDNNSIKYTAILILIAFAFSVLARLYWVAWASEFYEFFFNDQLMITTNDGYAFAEGARDMIAGFHQPNDLSYFGSSLSTLTYWLYSILPFSFESIILYMSTFFASLIVVPIILIAREYKLTTYGFIAALLGSIANSYYNRTMSGYYDTDMLVLVLPMLILLTFIRLTINKDIFTLLLSPVFIMIYLWWYPSSYSLNFAMIGLFGLYTLVFHRKEKIFYLTIALMIIALSMLAWQYKLALIVLLFAIFAFKEEKINFYMIWALIFISILILHLSGGLDPVLYQLKFYVFKASDVQNLKDAAFMYFNVNETIMEVNTIDPEVFMQRISSSVLVFILSFIGFILLLKDHKSMLLALPMLALGFMALRAGLRFTIYAVPVMALGFGYFLYAFFNFLEKKQIKLSLRNKNILLILIAFFSISPALMHIYYYKSSTVFTSYEASILNDLKNKAQREDYVVAWWDYGYPIRYYSDVKTLIDGGKHLGKDNFFSSFVLSKEQIPAANMARLSVEYTEKSFKENYPDVLKAMVKDYQKTSAKDFLESLNDPNFKIDTPKTRDVYIYMPYRMLRIMPVVAQFANTNPDNGEQEKSLFFSQANPLDQDGSITLDNGVEISNDYRSLKIEGNSIPLKAFVDIESITNGKFYYNEIDSKAQIYLLYLREYKSYVILDESLYNSSYIQMFLLNQYDQDLFEQITNDTRAKIYRLK | OC[C@H]1O[C@H](C[P@](=O)(O[P@@](=O)(OC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 48.5 | 4.314258 | CC(=O)N[C@H]1[C@@H](C[P@@](=O)(O)O[P@](=O)(O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.405108 |
NANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CNC(=O)c1cccc(c1)c1ccc2c(c1)N(C[C@@H](N2C(=O)C)C)C(=O)c1ccco1 | 0.79 | 6.102373 | CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1 | -0.258786 |
ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@H](CC)C)CCC(=O)O)CC1=NC=NC1)[C@H](CC)C)CO)CCCNC(=N)N)C)CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(C)C)C | 11.4 | 4.943095 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC | -1.001974 |
KNYARISCTSRYVPENCVTNHQLSEMMDTSDEWIHSRTGISERRIVTQENTSDLCHQVAKQLLEKSGKQASEIDFILVATVTPDFNMPSVACQVQGAIGATEAFAFDISAACSGFVYALSMAEKLVLSGRYQTGLVIGGETFSKMLDWTDRSTAVLFGDGAAGVLIEAAETPHFLNEKLQADGQRWAALTSGYTINESPFYQGHKQASKTLQMEGRSIFDFAIKDVSQNILSLVTDETVDYLLLHQANVRIIDKIARKTKISREKFLTNMDKYGNTSAASIPILLDEAVENGTLILGSQQRVVLTGFGGGLTWGSLLLTL | CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC | 1.6 | 5.79588 | CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br | -0.455272 |
ASASYDSEEEEEGLPMSYDEKRQLSLDINRLPGEKLGRVVHIIQSREPSLRDSNPDEIEIDFETLKPTTLRELERYVKSCLQKKQRKP | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])[NH3+])C)CC(C)C)CCCC[NH3+])C | 95 | 4.022276 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.592292 |
YHNPFIVNGKIRFPENTNLVRHVEKWARVRGDKLAYRFLDFSTERDGVERDILWSEFSARNRAVGARLQQVTQPGDRIAILCPQNLDYLISFFGALYSGRIAVPLFDPAEHVGRLHAVLDDCTPSTILTTTDSAEGVRKFIRSRSAKERPRVIAVDAVPTEVASTWQQPNELTTAYLQYTVPSGVQITHLNLPTNVLQVLNALEGQEGDRGVSWLPFFHDMGLITVLLASVLGHSFTFMTPAAFVRRPGRWIRELARKPGETGGTFSAAPNFAFEHAAMRGVPRDDEPPLDLSNVKGILNGSEPVSPASMRKFFKAFEPYGLRETAVKPSYGLAEATLFVSTTPMDEVPTVIHVDRDELNKQRFVEVAADAPNAVAQVSAGKVGVDEWAVIVDTETASELPDGQIGEIWLHGNNLGIGYWGKEEESAQTFRNILKSRVPESHAEGAPDDGLWVRTGDYGTYFKGHLYIAGRIKDLVIIDGRNHYPQDLEYTAQESTKALRVGYVAAFSVPANQLPQKVFDDPHAGLSFDPEDTSEQLVIVGERAAGTHKLEYQPIADDIRAAIAVGHGVTVRDVLLVSAGTIPRTSSGKIGRRACRTAYIDGSLRSTVFA | CCCCCCCCCCCCO[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O | 3.87 | 5.412289 | CCCCCCCCCCCCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.701184 |
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | N=c1[nH]c2cc3=N[C@H](N=c3cc2c(=O)[nH]1)NCC[NH+]1CCOCC1 | 0.035 | 7.455932 | N=c1[nH]c(=O)c2cc3c(cc2[nH]1)=N[C@@H](NCC[NH+]1CCOCC1)N=3 | 0.608952 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H](C(C(=O)NCCc1ccccc1)(F)F)O)C(C)C)C | 9.5 | 5.022276 | CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1 | -0.951213 |
FDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CCCC[NH3+])CCC4)CCC3)[C@H](CC)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=N)N)O1)CC(=O)O | 0.000051 | 10.29243 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1O[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2 | 2.427371 |
LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | O=C1Nc2c(C1)cc(cc2)Nc1ncncc1Cl | 9.3 | 5.031517 | O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1 | -0.945289 |
DPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERSN | [NH3+]CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C | 0.067 | 7.173925 | CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)[C@H]1C(=O)NO | 0.428164 |
QPVVKSLLNSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVGIKPL | CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C | 0.098 | 7.008774 | CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N | 0.322289 |
WTNISGSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPCFFQGDHGFDNKVNSMQTVFVGYGPTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTFRPTMPEEVTRPNYPGIMYLQSDFDLGCTCTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEVSSVPDHLTSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYE | CCc1nc2n(c1N(c1sc(c(n1)c1ccc(cc1)F)C#N)C)cc(cc2C)N1CC[NH+](CC1)CC(=O)N1CC(C1)O | 0.015 | 7.823909 | CCc1nc2c(C)cc(N3CC[NH+](CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | 0.844854 |
LPPRPWITLKERDQSASFTVMCYNVLCDKYATRQLYGYCPSWALNWEYRKKGIMEEIVNCDADIISLQEVETEQYFTLFLPALKERGYDGFFSPKSRAKIMSEQERKHVDGCAIFFKTEKFTLVQKHTVEFNQVAMANSDGSEAMLNRVMTKDNIGVAVVLEVHKELFKQLLIVANAHMHWDPEYSDVKLIQTMMFVSEVKNILEKASSRPNSIPLVLCADLNSLPDSGVVEYLSNGGVADNHKDFKELRYNECLMNFSCEGRITHGFQLKSAYENNLMPYTNYTFDFKGVIDYIFYSKTHMNVLGVLGPLDPQWLVENNITGCPHPHIPSDHFSLLTQLELHP | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@@H]1O[C@@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+] | 3,370 | 2.47237 | [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O[C@@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]3O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O | -2.585904 |
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGR | COc1ccc2c(c1CN1c3ccccc3OC3([C@@H](C1=O)NC(=O)[C@@H]([NH2+]C)C)CCOCC3)ccc(c2)C(=O)O | 0.018 | 7.744728 | C[NH2+][C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2 | 0.794093 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Clc1ccc(cc1Cl)OCc1nnn[nH]1 | 330 | 3.481486 | Clc1ccc(OCc2nnn[nH]2)cc1Cl | -1.938981 |
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTM | COc1ccc2c(c1)nc(c(n2)C)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1 | 0.0071 | 8.148742 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 | 1.053098 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)c1ccc(c(c1)C[NH2+]CC[NH2+]Cc1cc(ccc1O)C(=N)N)O | 0.24 | 6.619789 | N=C(N)c1ccc(O)c(C[NH2+]CC[NH2+]Cc2cc(C(=N)N)ccc2O)c1 | 0.072919 |
VIIYELNLQGTTKAQYSTFLKQLRDDIKDPNLHYGGTNLPVIKRPVGPPKFLRVNLKASTGTVSLAVQRSNLYVAAYLAKNNNKQFRAYYFKGFQITTNQLNNLFPEATGVSNQQELGYGESYPQIQNAAGVTRQQAGLGIKKLAESMTKVNGVARVEKDEALFLLIVVQMVGEAARFKYIENLVLNNFDTAKEVEPVPDRVIILENNWGLLSRAAKTANNGVFQTPLVLTSYAVPGVEWRVTTVAEVEIGIFLNVD | CO[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(O)O[NH2+]OCCCCCCO[P@](=O)(OC[C@@H]3[C@@H](O[P@@](=O)(OC[C@@H]4[C@@H](O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)C[N@@H+](C4)CC1=CN=C2C1=NC=N[C@H]2N)O)[C@@H](OC)[C@@H](O3)n1cnc2c1[nH]c(=N)[nH]c2=O)O)OC)n1cnc2c1ncnc2N | 0.0087 | 8.060481 | CO[C@@H]1[C@@H]2O[P@@](=O)(O)O[NH2+]OCCCCCCO[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=N)[nH]c54)[C@H](OC)[C@@H]3O[P@](=O)(O)OC[C@H]3C[N@@H+](CC4=CN=C5C4=NC=N[C@H]5N)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21 | 0.996516 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | O=C(Nc1ccccc1C(=O)O)NCc1ccccc1 | 500 | 3.30103 | O=C(NCc1ccccc1)Nc1ccccc1C(=O)O | -2.054668 |
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVASGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG | C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C)C)[NH3+] | 0.2 | 6.69897 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])B(O)O | 0.12368 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)[C@@H]1C=CNC=C1 | 0.00074 | 9.130768 | O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl | 1.682655 |
SVSANFIPKVYKKDEKEKAKIREALNESFLFNHLNKKEFEIIVNAFFDKNVEKGVNIINEGDYGDLLYVIDQGEVEIYKTKENNKKEVLTVLKSKDVFGELALLYNSKRAATATALTKCHLWALDRESFTYIIKDMVAKKRKMYEDILSHVNILKDMDPYERCKVADCLKSKSYNDGEIIIKEGEEGDTFFILIDGNAVASKDNKVIKTYTKGDYFGELALLKNKPRAATIKAQNFCQVVYLDRKSFKRLLGPIEDILHRNVENYKKVLNELGLDTTCIDEN | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 0.0012 | 8.920818 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O | 1.54806 |
THADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMLNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMI | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)[C@H](O)C)CSCCCO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)C(C)C)[C@H](O)C)C(C)C | 12.5 | 4.90309 | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C | -1.027621 |
DREDLVYQAKLAEQAERYDEMVESMKKVAGMDVELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEENKGGEDKLKMIREYRQMVETELKLICCDILDVLDKHLIPAANTGESKVFYYKMKGDYHRYLAEFATGNDRKEAAENSLVAYKAASDIAMTELPPTHPIRLGLALNFSVFYYEILNSPDRACRLAKAAFDDAIAELDTLSEESYKDSTLIMQLLRDNLTLWT | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)CCC(=O)O)COP(=O)(O)O)Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)[NH3+] | 1.55 | 5.809668 | N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O | -0.446433 |
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP | COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1 | 0.05012 | 7.299989 | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 0.50898 |
SSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPDLSGWFVAGYSGGDIYH | CO[P@](=O)(c1ccc(cc1C)C)Nc1nn(cc1C(=O)O)c1ccc(cc1)c1cc2n(n1)c(N)cc(n2)C | 0.0099 | 8.004365 | CO[P@@](=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C | 0.960541 |
IRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | CCC[NH+](Cc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CCC | 9.1 | 5.040958 | CCC[NH+](CCC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO | -0.939236 |
GPLGSDDVEWVVGKDKPTYDEIFYTLSPVNGKITGANAKKEMVKSKLPNTVLGKIWKLADVDKDGLLDDEEFALANHLIKVKLEGHELPADLPPHLVPPSKRRHE | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)Cc1ccc(cc1)O)CCC(=O)O)CO)CC(=O)N)Cc1ccccc1)C | 245 | 3.610834 | C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -1.856059 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | Oc1ccc(cc1)n1nnc(c1)c1ccc2c(n1)cccc2 | 0.59 | 6.229148 | Oc1ccc(-n2cc(-c3ccc4ccccc4n3)nn2)cc1 | -0.177513 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | O=c1[nH]c(=O)c2c(n1CCCC[N@H+]1CCC(=CC1)c1ccccc1)cccc2F | 0.06 | 7.221849 | O=c1[nH]c(=O)n(CCCC[N@@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12 | 0.458886 |
LQLTLYQYKTCPFCSKVRAFLDFHALPYQVVEVNPVLRAEIKFSSYRKVPILVAQEGESSQQLNDSSVIISALKTYLVSGQPLEEIITYYPAMKAVNDQGKEVTEFGNKYWLMLNEKEAQQVYSGKEARTEEMKWRQWADDWLVHLISPNVYRTPTEALASFDYIVREGKFGAVEGAVAKYMGAAAMYLISKRLKSRHRLQDNVREDLYEAADKWVAAVGKDRPFMGGQKPNLADLAVYGVLRVMEGLDAFDDLMQHTHIQPWYLRVERAITEA | COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C | 1,000 | 3 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -2.247652 |
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | CCCc1sc(nc1CSc1nc(N)cc(n1)N)c1ccc(c(c1)OCCF)OC | 0.0167 | 7.777284 | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 0.814964 |
SFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISVYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGSILFLTCISAHRYSGVVYPKSLGRLKKKNAICISVLVWLIVVVAISPILFYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGLIVRALIYKMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIVCPLCGVGKDQFEEVEEPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPAMCAFNDRVYATYQVTRGLASLNSCVNPILYFLAGDTFRRR | O=C(Nc1cccnc1Oc1ccccc1C(C)(C)C)Nc1ccc(cc1)OC(F)(F)F | 0.161 | 6.793174 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 | 0.184072 |
GEADCGLRPLFEKKSLEDKTERELLESYID | O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccc1)NC[C@@H]1CCCN(C1)C(=N)N | 0.047 | 7.327902 | N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 | 0.526875 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]CCC1=CN=C2[C@@H]1C=CC=C2 | 873 | 3.058986 | [NH3+]CCC1=CN=C2C=CC=C[C@H]12 | -2.209837 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHS | OC[C@@H](c1ccccc1)[NH2+]C[C@H]1[NH2+][C@@H]([C@@H]([C@@H]1O)O)C | 1,000 | 3 | C[C@H]1[NH2+][C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O | -2.247652 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYWERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | O=C1N(C[C@H]2c3c1cccc3CCC2)[C@@H]1C[N@@H+]2CC[C@H]1CC2 | 0.00017 | 9.769551 | O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1C[N@H+]2CC[C@@H]1CC2 | 2.092165 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEENSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O | 0.018 | 7.744728 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 0.794093 |
KDVWEIPRESLQLIKRLGNGQFGEVWMGTWNGNTKVAIKTLKPGTMSPESFLEEAQIMKKLKHDKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKDGEGRALKLPNLVDMAAQVAAGMAYIERMNYIHRDLRSANILVGNGLICKIADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELVTKGRVPYPGMNNREVLEQVERGYRMPCPQDCPISLHELMIHCWKKDPEERPTFEYLQSFLEDY | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.0048 | 8.318759 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 1.162092 |
DPMEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGEAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLL | Clc1ccc(c(c1)Cl)OCCCCCn1cncc1 | 34 | 4.468521 | Clc1ccc(OCCCCCn2ccnc2)c(Cl)c1 | -1.306214 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD | CCc1ccc(cc1)c1n(C)ncc1c1nn(c2c1c(ncn2)N1CC[C@H](C1)[NH+](C)C)C | 0.423 | 6.37366 | CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H]([NH+](C)C)C5)c34)cnn2C)cc1 | -0.08487 |
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDLPKEKLKELIFEETARFQ | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cc2c([nH]1)CCNC2=O | 0.036 | 7.443697 | C[NH+]1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1 | 0.601109 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQ | CCc1cccc(c1NC(=O)n1cc2c(c1)[C@@H]([NH2+]N2)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)C)CC | 0.027 | 7.568636 | CCc1cccc(CC)c1NC(=O)n1cc2c(c1)[C@H](NC(=O)c1ccc(N3CC[NH+](C)CC3)cc1)[NH2+]N2 | 0.681205 |
QYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHL | COc1ccc2c(c1C[NH+]1CC[NH2+]CC1)O/C(=C\C1=NN=C3[C@H]1C=CC=C3)/C2=O | 0.003 | 8.522879 | COc1ccc2c(c1C[NH+]1CC[NH2+]CC1)O/C(=C\C1=NN=C3C=CC=C[C@H]31)C2=O | 1.292949 |
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFS | CC(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C)CC(=O)O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)C)CC(=O)O)CCC(C)C)C | 0.73 | 6.136677 | CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C | -0.236794 |
MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMR | CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CC(C)C)CC(=O)O)C | 0.613 | 6.21254 | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.18816 |
WSVEDIVKGINSNNLESQLQATQAARKLLSPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCSC)CCC(=O)N)CCC(=O)O)Cc1ccc(cc1)O)CO)CCCNC(=N)N)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)N | 1.7 | 5.769551 | CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.472151 |
MQAIKCVVVGDGAVGKTCLLISYTTNAFPGCYIPTVFDNYSANVMVDGKPVNLGLWDTAGQECYDRLRPLSYPCTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSACTQRGLKTVFDEAIRAVLCPPP | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O | 8.9 | 5.05061 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.933049 |
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | C[N@@H+]1CC[C@H](CC1)NC(=O)c1c(C)n[nH]c1C1=N[C@H]2C(=N1)C=CC(=C2)C(C)C | 0.035 | 7.455932 | Cc1n[nH]c(C2=N[C@@H]3C=C(C(C)C)C=CC3=N2)c1C(=O)NC1CC[NH+](C)CC1 | 0.608952 |
PREKLNPPTPSIYLESKRDAFSPVLLQFCTDPRNPITVIRGLAGSLRLNLGLFSTKTLVEASGEHTVEVRTQVQQPSDENWDLTGTRQIWPCESSRSHTTIAKYAQYQASSFQESLHHIIKFGTNIDLSDAKRWKPQLQELLKLPAFMRVTSTGNMLSHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINIGPGDCEWFAVHEHYWETISAFCDRHGVDYLTGSWWPILDDLYASNIPVYRFVQRPGDLVWINAGTVHWVQATGWCNNIAWNVGPLTAYQYQLALERYEWNEVKNVKSIVPMIHVSWNVARTVKISDPDLFKMIKFCLLQSMKHCQVQRESLVRAGKKIAYQGRVKDEPAYYCNECDVEVFNILFVTSENTYLVHCEGCARRRSAGLQGVVVLEQYRTEELAQAYDAFTLAP | OC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2 | 0.06 | 7.221849 | O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 | 0.458886 |
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGG | O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C | 0.003 | 8.522879 | Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl | 1.292949 |
DLPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVILECAAKGNLREFLRARRPPGPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV | OCCn1ncc(c1)CC[C@H]1N=Nc2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C | 0.0062 | 8.207608 | C[C@@H](Oc1ccc2c(c1)[C@@H](CCc1cnn(CCO)c1)N=N2)c1c(Cl)cncc1Cl | 1.090836 |
DVVLTQTPLTLSVTIGQPASISCKSSQSLLYSNGKTYLNWLLQRPGQSPKRLIYVVSKLDSGVPDRFTGSGSGTDFTLKISRVEAEDLGVYYCVQGTHFPFTFGSGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC1=NC=NC1)C(C)C)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1ccccc1)CCCNC(=N)N)CC1=NC=NC1)CC(=O)O | 0.00685 | 8.16431 | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O | 1.063078 |
SLYPIAVLIDELRNEDVQLRLNSIKKLSTIALALGVERTRSELLPFLTDTIYDEDEVLLALAEQLGTFTTLVGGPEYVHCLLPPLESLATVEETVVRDKAVESLRAISHEHSPSDLEAHFVPLVKRLAGGDWFTSRTSACGLFSVCYPRVSSAVKAELRQYFRNLCSDDTPMVRRAAASKLGEFAKVLELDNVKSEIIPMFSNLASDEQDSVRLLAVEACVNIAQLLPQEDLEALVMPTLRQAAEDKSWRVRYMVADKFTELQKAVGPEITKTDLVPAFQNLMKDCEAEVRAAASHKVKEFCENLSADCRENVIMSQILPCIKELVSDANQHVKSALASVIMGLSPILGKDNTIEHLLPLFLAQLKDECPEVRLNIISNLDCVNEVIGIRQLSQSLLPAIVELAEDAKWRVRLAIIEYMPLLAGQLGVEFFDEKLNSLCMAWLVDHVYAIREAATSNLKKLVEKFGKEWAHATIIPKVLAMSGDPNYLHRMTTLFCINVLSEVCGQDITTKHMLPTVLRMAGDPVANVRFNVAKSLQKIGPILDNSTLQSEVKPILEKLTQDQDVDVKYFAQEALTVLSLA | CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C | 0.0001 | 10 | C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O | 2.239901 |
Subsets and Splits