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
|
|---|---|---|---|---|---|
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE | N[C@@H]1N=NC(=C1/N=N/c1ccccc1C(F)(F)F)N | 0.25 | 6.60206 | NC1=C(/N=N/c2ccccc2C(F)(F)F)[C@H](N)N=N1 | 0.061553 |
KDELLYLNKAVVFGSGAFGTALAMVLSKKCREVCVWHMNEEEVRLVNEKRENVLFLKGVQLASNITFTSDVEKAYNGAEIILFVIPTQFLRGFFEKSGGNLIAYAKEKQVPVLVCTKGIERSTLKFPAEIIGEFLPSPLLSVLAGPSFAIEVATGVFTCVSIASADINVARRLQRIMSTGDRSFVCWATTDTVGCEVASAVKNVLAIGSGVANGLGMGLNARAALIMRGLLEIRDLTAALGGDGSAVFGLAGLGDLQLTCSSELSRNFTVGKKLGKGLPIEEIQRAVAEGVATADPLMRLAKQLKVKMPLCHQIYEIVYKKKNPRDALADLLSCGLQDEGLPPLFK | Brc1nc(Cl)c2c(n1)nc[nH]2 | 5,000 | 2.30103 | Clc1nc(Br)nc2nc[nH]c12 | -2.695747 |
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEVLEH | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)CC(=O)NO | 0.02 | 7.69897 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C | 0.764759 |
SEAVIKVISSACKTYCGKTSPSKKEIGAMLSLLQKEGLLMSPSDLYSPGSWDPITAALSQRAMILGKSGELKTWGLVLGALKAAREE | O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O | 680 | 3.167491 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | -2.140277 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Clc1ccc(cc1)C1(CC[NH2+]CC1)c1ccc(cc1)C1=CN=NC1 | 0.018 | 7.744728 | Clc1ccc(C2(c3ccc(C4=CN=NC4)cc3)CC[NH2+]CC2)cc1 | 0.794093 |
HYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | ONC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC | 0.0048 | 8.318759 | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1 | 1.162092 |
QWALEDFEIGRPLGFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | Clc1ccc2-c3nc(ncc3CN=C(c2c1)c1c(F)cccc1F)Nc1ccc(cc1)C(=O)O | 0.005 | 8.30103 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 1.150727 |
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEETFPIPKAFVGNQLPFVGFTYYSNRRY | COc1cccc(c1)CC(=O)Nc1scc(n1)c1ccnc(c1)N | 0.165 | 6.782516 | COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1 | 0.17724 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACDWAGIKQEDGIPSMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATD | Oc1ccc2c(c1)OCO2 | 5,500 | 2.259637 | Oc1ccc2c(c1)OCO2 | -2.722283 |
RPFKSPLPLCPFRGFFPFHKDNAIRLGENKDVIVTREPYVSCDNDNCWSFALAQGALLGTKHSNGTIKDRTPYRSLIRFPIGTAPVLGNYKEICIAWSSSSCFDGKEWMHVCMTGNDNDASAQIIYGGRMTDSIKSWRKDILRTQESECQCIDGTCVVAVTDGPAANSADYRVYWIREGKIIKYENVPKTKIQYLEECSCYVDIDVYCICRDNWKGSNRPWMRINNETILETGYVCSKFHSDTPRPADPSTMSCDSPSNVNGGPGVKGFGFKAGDDVWLGRTVSTSGRSGFEIIKVTEGWINSPNHVKSITQTLVSNNDWSGYSGSFIVKAKDCFQPCFYVELIRGRPNKNDDVSWTSNSIVTFCGLDNEPGSGNWPDGSNIGFMPK | CCC(Oc1cc(cc(c1NC(=O)C)N)C(=O)O)CC | 0.00831 | 8.080399 | CCC(CC)Oc1cc(C(=O)O)cc(N)c1NC(C)=O | 1.009285 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQLDEREHTIEEWKELIYKEVMN | CN(c1nccc(n1)c1cnc2n1cccc2)C1CCCCC1 | 0.27 | 6.568636 | CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1 | 0.040126 |
MYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKVKNVDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKV | COc1ccc(cc1Br)Cc1nc(O)c(c(n1)C(=O)O)O | 0.136 | 6.866461 | COc1ccc(Cc2nc(O)c(O)c(C(=O)O)n2)cc1Br | 0.231055 |
VIKMKSSDSLAFHRTQGLMIMKTGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEETLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | Fc1cc(cc(c1)F)[C@@H]1CC[NH2+]N1C(=O)C1CCN(CC1)c1nnc(o1)C | 0.02 | 7.69897 | Cc1nnc(N2CCC(C(=O)N3[NH2+]CC[C@H]3c3cc(F)cc(F)c3)CC2)o1 | 0.764759 |
VPKSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGGNWYVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLCGVVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAAKAVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTMQDPATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAHAALVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAELRDELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDYLRTPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSNMVLLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQRPVRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAYIDHQDSYSTNEVAVYWNSPAVFVIAALLEA | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]C[C@@H]2CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 0.94 | 6.026872 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)C[NH2+]C[C@@H]4CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.307188 |
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | CC(COc1ccc(c(c1)c1nnc2n1c1cc(ccc1nc2C)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cl)C | 0.0182 | 7.739929 | Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3cc(OCC(C)C)ccc3Cl)nnc12 | 0.791017 |
EPVSELLKNYLDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWVHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCKGGIKVEKQIFGEATKQPGVVFIAAKFDGILGMGYPFISVNNVLPVFDNLMKQKLVEKNIFSFYLNRDPTGQPGGELMLGGTDSRYYHGELSYLNVTRKAYWQVHMDQLEVGSELTLCKGGCEAIVDTGTSLLVGPVDEVKELQKAIGAVPLIQGEYMIPCEKVSSLPIITFKLGGQNYELHPEKYILKVSKTICLSGFMGMDIPPPSGPLWILGDVFIGCYYTVFDREYNRVGFAKAATL | [NH3+][C@@H]1OC[C@]2([NH2+]1)c1cc(ccc1Oc1c2cc(nc1F)[C@H]1COCC=C1)c1cccnc1F | 0.09 | 7.045757 | [NH3+][C@H]1[NH2+][C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc([C@@H]2C=CCOC2)nc1F | 0.345998 |
SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(C)cnc2 | 0.149 | 6.826814 | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 0.205638 |
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR | Nc1ccccc1SCCCCP(=O)(O)O | 0.178 | 6.74958 | Nc1ccccc1SCCCCP(=O)(O)O | 0.156125 |
KRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | C[NH+](CC(=O)N[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1CCCC[C@@H]1[C@H]([NH2+]2)O)C | 0.7 | 6.154902 | C[NH+](C)CC(=O)N[C@@H]1CC[C@H]2[NH2+][C@H](O)[C@H]3CCCC[C@@H]3[C@H]2C1 | -0.225111 |
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFANGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPGPEAPEWYQVELKAFQATQ | [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)O)Cc1ccc(cc1)O)C)CCCNC(=N)N)CC(=O)O)CCCC[NH+](C)C)CO)NC(=O)[C@@H](NC(=O)C)CO | 5.8 | 5.236572 | CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | -0.813833 |
EAARKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTVGVGSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYEG | CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O | 0.004 | 8.39794 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | 1.212854 |
CNWTGVKCNRRGEVSEIQLKEKQLQGSLLKSLTSLTLSSLQLTGVIPKEIGDFTELELLDLSDNSLSGDIPVEIFRLKKLKTLSLNTNNLEGHIPMEIGNLSGLVELMLFDNKLSGEIPRSIGELKNLQVLRAGGNKNLRGELPWEIGNCENLVMLGLAETSLSGKLPASIGNLKRVQTIAIYTSLLSGPIPDEIGYCTELQNLYLYQNSISGSIPTTIGGLKKLQSLLLWQNNLVGKIPTELGNCPELWLIDFSENLLTGTIPRSFGKLENLQELQLSVNQISGTIPEELTNCTKLTHLEIDNNLITGEIPSLMSNLRSLTMFFAWQNKLTGNIPQSLSQCRELQAIDLSYNSLSGSIPKEIFGLRNLTKLLLLSNDLSGFIPPDIGNCTNLYRLRLNGNRLAGSIPSEIGNLKNLNFVDISENRLVGSIPPAISGCESLEFLDLHTNSLSGSLLGTTLPKSLKFIDFSDNALSSTLPPGIGLLTELTKLNLAKNRLSGEIPREISTCRSLQLLNLGENDFSGEIPDELGQIPSLAISLNLSCNRFVGEIPSRFSDLKNLGVLDVSHNQLTGNLNVLTDLQNLVSLNISYNDFSGDLPNTPFFRRLPLSDLASNRGLYISNAIST | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC1=NC=NC1)CCCNC(=N)N)O)CC1=NC=NC1)CC1=NC=NC1)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)OP(=O)(O)O | 0.28 | 6.552842 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC(N)=O)C(=O)O | 0.03 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCCc1cc2c(c(c1O[C@@H](c1ccc(cc1)C(C)C)C(=O)O)CCC)on(c2=O)C | 0.21 | 6.677781 | CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1 | 0.110096 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CS)CC(=O)O)CCCNC(=N)N)CS)CCC(=O)O)CC(=O)N)CCCNC(=N)N | 1.72 | 5.764472 | N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O | -0.475407 |
RVFAAESIIKRRIRKGRIEYLVKWKGWAIKYSTWEPEENILDSRLIAAFE | [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)O)C)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(C)C)C | 500 | 3.30103 | CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)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)N[C@@H](C)C(=O)O)[C@@H](C)O | -2.054668 |
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS | O=Cc1ccccc1 | 5 | 5.30103 | O=Cc1ccccc1 | -0.77251 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | OC(=O)Cc1csc2c1cc(Cl)cc2 | 500 | 3.30103 | O=C(O)Cc1csc2ccc(Cl)cc12 | -2.054668 |
GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDDSHTIEFFEMCANLIKILAQ | O=C([C@H]1C=Nc2c1cc(c1ccc(cc1)C1(O)CCC1)c(c2)Cl)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O | 0.00896 | 8.047692 | O=C(O)[C@H]1O[C@@H](OC(=O)[C@H]2C=Nc3cc(Cl)c(-c4ccc(C5(O)CCC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O | 0.988317 |
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL | CNc1ccccc1C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O | 0.012 | 7.920819 | CNc1ccccc1C(=O)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O | 0.906981 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N | 0.079 | 7.102373 | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2 | 0.382293 |
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEEAR | OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H]([C@H](O)C)[NH3+])O)n1cnc2c1ncnc2N | 36.200001 | 4.441291 | C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O | -1.32367 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERA | Clc1ccc(cc1)C[C@@]1(CC[N@@H+](CC1)Cc1ccccc1)C(=O)/C=C(/C(=O)O)\O | 0.34 | 6.468521 | O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1 | -0.024056 |
PVSPLKHFVLAKKAITAIFDQLLEFVTEGSHFVEATYKNPELDRIATEDDLVEMQGYKDKLSIIGEVLSRRHMKVAFFGRTSSGKSSVINAMLWDKVLPSGIGHITNCFLSVEGTDGDKAYLMTEGSDEKKSVKTVNQLAGCLVRVFWPKAKCALLRDDLVLVDSPGTDVTDSWIDKFCLDADVFVLVANSESTLMNTEKHFFHKVNERLSKPNIFILNNRWDASASEPEYMEDVRRQHMERCLHFLVEELKVVNALEAQNRIFFVSAKEVLSARKQKAALAEGFHARLQEFQNFEQIFEECISQSAVKTKFEQHTIRAKQILATVKNIMDSVNLAAEDKRHYSARLPKEIDQLEKIQNNSKLLRNKAVQLENELENFTKQFLP | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 45.700001 | 4.340084 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.388552 |
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA | SCCNC(=O)CCNC(=O)[C@H](C(CO[P@@H](=O)O)(C)C)O | 2.1 | 5.677781 | CC(C)(CO[P@@H](=O)O)[C@H](O)C(=O)NCCC(=O)NCCS | -0.530983 |
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQFH | COc1nc(OC)ncc1c1ccc2c(c1)ncc(c2Nc1cccc(c1)C(=O)O)C(=O)N | 0.51 | 6.29243 | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1 | -0.136944 |
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYVRVEL | OC(=O)CNC(=O)c1c(O)n(C)c(=O)n(c1=O)C | 2.6 | 5.585027 | Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c1=O | -0.590446 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(Cl)c(cc1O)O | 0.021 | 7.677781 | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 0.751175 |
FDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAKRTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFGMARGLYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARREG | CCOc1cc(ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)N1CCC(CC1)O | 0.098 | 7.008774 | CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 0.322289 |
LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDGLGDWNIPWDQWRAGNAK | O=C(c1ccccc1[SeH])Nc1ccccc1 | 0.143 | 6.844664 | O=C(Nc1ccccc1)c1ccccc1[SeH] | 0.217081 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCc1ccc(cc1)S(=O)(=O)N | 0.0914 | 7.039054 | CCc1ccc(S(N)(=O)=O)cc1 | 0.3417 |
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIVLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPTKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEFSTPYHPQSHGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYSPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTPPASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDHLGNNRTVSIDNLKPTSHQ | Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@@H]3OCC[C@H](N3C(=O)c2c(c1=O)O)C | 0.088 | 7.055517 | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 | 0.352255 |
GYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRRSGNKVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGAGCAAYMAPERIDPPPDYDIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKTE | COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@@H](OC(=O)c2c(c1)O)C | 1.3 | 5.886056 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O | -0.397462 |
MRIGMVCPYSFDVPGGVQSHVLQLAEVLRDAGHEVSVLAPASPHVKLPDYVVSGGKAVFGPATHRKVKKWIAEGDFDVLHIHEPNAPSLSMLALQAAEGPIVATFHTSTTKSLTLSVFQGILRPYHEKIIGRIAVSDLARRWQMEALGSDAVEIPNGVDVASFADAPLLDGYPREGRTVLFLGRYDEPRKGMAVLLAALPKLVARFPDVEILIVGRGDEDELREQAGDLAGHLRFLGQVDDATKASAMRSADVYCAPHLGGESFGIVLVEAMAAGTAVVASDLDAFRRVLADGDAGRLVPVDDADGMAAALIGILEDDQLRAGYVARASERVHRYDWSVVSAQIMRVYETVSGAGIKVQVS | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.03 | 7.522879 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | 0.65187 |
KQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 250 | 3.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.861684 |
RLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESI | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(O)cc(=O)[nH]c1=O)COP(=O)(O)O | 0.000009 | 11.055517 | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 2.91657 |
RECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLIGQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGI | COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@H+](CCC5=c6c(=N[C@H]15)cccc6)C[C@](C2)(O)CC)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 | 0.4 | 6.39794 | CC[C@]1(O)C[C@@H]2C[N@@H+](CCC3=c4ccccc4=N[C@@H]3[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)C2)C1 | -0.069304 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR | O=C[C@@H]([C@@H]1[C@@H](O)Cc2c1ccc(c2)c1cccc(c1)OC)CCCCC(=N)N | 0.018 | 7.744728 | COc1cccc(-c2ccc3c(c2)C[C@H](O)[C@H]3[C@H](C=O)CCCCC(=N)N)c1 | 0.794093 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C | 0.0361 | 7.442493 | COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 0.600337 |
GRLDLPPGFMFKVQAQHDYTATDTDELQLKAGDVVLVIPFQNPEEQDEGWLMGVKESDWNQHKELEKCRGVFPENFTERVP | OC[C@@H](C(=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)N1CCC[C@H]1C(=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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(C)C)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)C)C(C)C)C(C)C)[C@H](O)C)[NH3+] | 0.024 | 7.619789 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O | 0.713997 |
MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS | O=C(N(O)C)CC[C@H](P(=O)(O)O)c1ccc(c(c1)F)F | 0.12 | 6.920819 | CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)P(=O)(O)O | 0.265902 |
LGKTLRRLRQGKQVSISSLLSKSQISRFERGESEISCSRLLNLLDKLNITIDEFVSTTHFFTLLSRVRKYYAEKNVAKLLKLLEDYAHKDYESTMIKAILSSIEPTVEPSEEEVTRLTDYLFSVEQWGYYEIILLGNCSRFINYNTLFLLTKEMVTSFAYSEQNKTNKTLVTQLSINCLIISIDYSYFDHSHYLIEKIEFLLRDELNFYEKTVFLYVHGYYKLKQGQVSGKDDMRQALQIFKYLGEDALYYSYKEHYRKEV | CCCC[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)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)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | 0.4 | 6.39794 | CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | -0.069304 |
KTFKQRRTFEQRVEDVRLIREQHPTKIPVIIERYKGEKQLPVLDKTKFLVPDHVNMSELIKIIRRRLQLNANQAFFLLVNGHSMVSVSTPISEVYESEKDEDGFLYMVYASQETFGMKLS | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])COP(=O)(O)O)Cc1ccc(cc1)O)CCC(=O)O)C | 0.59 | 6.229148 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)O | -0.177513 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | [NH3+]CCCCC[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NC(=O)CCc1ccccc1)O | 0.0055 | 8.259637 | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)(O)C[C@@H](CCCCC[NH3+])C(=O)O | 1.124191 |
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGD | CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(c2)C)nc2c1[C@@H](Cl)C=N2)C(=O)CC | 0.004 | 8.39794 | CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3c2[C@@H](Cl)C=N3)[C@@H](OC)C1 | 1.212854 |
KLYCICKTPYDESKFYIGCDRCQNWYHGRCVGILQSEAELIDEYVCPQCQSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKA | [NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCCNC(=O)C)CC(C)C)NC(=O)C[NH3+] | 69 | 4.161151 | CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)C[NH3+])C(=O)O | -1.503262 |
QIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | O=C1N(CNc2c1cnn2[C@@H]1CCS(=O)(=O)C1)Cc1ccc(c(c1)Cl)Cl | 29.5 | 4.530178 | O=C1c2cnn([C@@H]3CCS(=O)(=O)C3)c2NCN1Cc1ccc(Cl)c(Cl)c1 | -1.266687 |
VTEQQKIDNDRKQFVSNVSHELRTPLTSLRSYIEALSDGAWKDPEVAPGFLKVTQEETDRMIRMINELLSLSRMDSGTTRVDMELVNINEMFNYVLDRFDMILKKDNPAKYYTIKREFTKRDLWVEIDTDKFTQVLDNIMNNAIKYSPDGGVVTCRLLETHNQVIISISDQGLGIPRADLGHVFDRFFRVDKQGGTGLGLAISKEVVQMLGGRIWVDSVEGKGSTFYISLPYE | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1,195 | 2.922632 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -2.297251 |
DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLEKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKKFEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILINPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGMQQVVNKTHKEDIYRSYANLIGKSGTAELGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE | O=C[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)Cc1ccccc1 | 13,300 | 1.876148 | CC1(C)S[C@H]([C@@H](C=O)NC(=O)Cc2ccccc2)[NH2+][C@H]1C(=O)O | -2.968129 |
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKIHCAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | COCCOc1cnc2c(c1)cc(cc2)[C@@H](n1nnc2c1c(=O)n(cc2)c1snc(c1)C)C | 0.001 | 9 | COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1 | 1.598822 |
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | COc1cc2c(cc1OC)ncc1c2cc(nc1N)c1cncc(c1)OC[C@@H](Cc1ccccc1)[NH3+] | 0.017 | 7.769551 | COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 0.810007 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | Ic1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O | 565 | 3.247952 | O=C(O)c1ccccc1NS(=O)(=O)c1ccc(I)cc1 | -2.088695 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1OCC([C@@](N1)(C)[C@@H]1C[C@H]1C(=O)Nc1cccc2c1ncc(c2)Cl)(F)F | 0.42 | 6.376751 | C[C@]1([C@@H]2C[C@H]2C(=O)Nc2cccc3cc(Cl)cnc23)NC(=N)OCC1(F)F | -0.082888 |
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLF | Fc1cc(cc(c1C[NH+]1CCOCC1)F)c1cccc2c1nc(cn2)c1cnn(c1)C1CC[NH2+]CC1 | 42 | 4.376751 | Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1 | -1.365046 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR | OC(=O)c1ncsc1NS(=O)(=O)c1cccnc1 | 6.7 | 5.173925 | O=C(O)c1ncsc1NS(=O)(=O)c1cccnc1 | -0.853994 |
QPVVKSLLDSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGAGGFNGYQSAVVGIKP | CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C | 27 | 4.568636 | CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N | -1.242032 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET | ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1 | 0.0031 | 8.508638 | COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 | 1.28382 |
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYHQ | 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 | 0.023 | 7.638272 | 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 | 0.725847 |
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1ccc(cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C)Br | 0.62 | 6.207608 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C | -0.191322 |
VQPLATQCFQLSNMFNPQTEEEVGWDTEIKDDVIEECNKHGGVIHIYVDKNSAQGNVYVKCPSIAAAIAAVNALHGRWFAGKMITAAYVPLPTYHNLFPDSMTATQLLVPS | OC[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)O)[C@H](O)C)CCC(=O)O)CC(=O)O)CC1=CN=C2[C@H]1C=CC=C2)CCCNC(=N)N)NC(=O)[C@@H]([NH3+])C | 2.4 | 5.619789 | C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | -0.56816 |
KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHH | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@@H](C[C@H]1O)O | 0.175 | 6.756962 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC | 0.160857 |
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHSAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA | O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1ccc(=N)[nH]c1=O | 206 | 3.686133 | N=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | -1.807786 |
KLDIKKTFSNRSDRVKGIDFHPTEPWVLTTLYSGRVEIWNYETQVEVRSIQVTETPVRAGKFIARKNWIIVGSDDFRIRVFNYNTGEKVVDFEAHPDYIRSIAVHPTKPYVLSGSDDLTVKLWNWENNWALEQTFEGHEHFVMCVAFNPKDPSTFASGCLDRTVKVWSLGQSTPNFTLTTGQERGVNYVDYYPLPDKPYMITASDDLTIKIWDYQTKSCVATLEGHMSNVSFAVFHPTLPIIISGSEDGTLKIWNSSTYKVEKTLNVGLERSWCIATHNYIASGFDNGFTVLSLG | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CCCC[NH3+] | 27.700001 | 4.55752 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)O)C(C)C | -1.249158 |
GEVVLLDFAAAGGELGWLTHPYGKGWDLMQNIMNDMPIYMYSVCNVMSGDQDNWLRTNWVYRGEAERIFIELKFTVRDCNSFPGGASSCKETFNLYYAESDLDYGTNFQKRLFTKIDTIAPDEITVSSDFEARHVKLNVEERSVGPLTRKGFYLAFQDIGACVALLSVRVYYKKAHHHHHH | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)CC[NH3+])CC(C)C)C)Cc1ccc(cc1)O)CC(=O)O)CO)Cc1ccc(cc1)O)CCCNC(=N)N | 0.22 | 6.657578 | CC(C)C[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)CC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C | 0.097144 |
HMEPIPICSFCLGTKEQNREKKPEELISCADCGNSGHPSCLKFSPELTVRVKALRWQCIECKTCSSCRDQGKNADNMLFCDSCDRGFHMECCDPPLTRMPKGMWICQICRPR | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)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 | 23.299999 | 4.632644 | 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)O)[C@@H](C)O)[C@@H](C)O | -1.200998 |
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(c1)O | 6.7 | 5.173925 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 | -0.853994 |
AMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKC | OC(=O)c1ccc(cc1)N | 5 | 5.30103 | Nc1ccc(C(=O)O)cc1 | -0.77251 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | O=CN1C[C@@H](CC[C@H]1C(=O)NNC(=O)C1C[NH2+]C1)[NH2+]OS(=O)(=O)O | 0.11 | 6.958607 | O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)C1C[NH2+]C1 | 0.290128 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C | 17 | 4.769551 | C[C@@H]1[C@H]2[C@@H]3C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | -1.11323 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ | CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]12)C | 0.0085 | 8.070581 | CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@H]21 | 1.002991 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | COC1=C[C@H]2N=C(C=C2C=C1C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F)C#N | 0.022 | 7.657578 | COC1=C[C@H]2N=C(C#N)C=C2C=C1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1 | 0.738223 |
KFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWYKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQKTSKDLSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDRHLEFSSLRRAQWSTGCMLVELHTQ | CNC(=O)Nc1ccc2c(c1)CC[C@]12OC(=O)N(C1=O)CC(=O)N([C@H](C(F)(F)F)C)Cc1ccc(cc1)F | 0.015 | 7.823909 | CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O | 0.844854 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | OCc1cc2c(s1)ccc(c2)C | 610 | 3.21467 | Cc1ccc2sc(CO)cc2c1 | -2.110031 |
QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY | CCCCS(=O)(=O)Nc1ccc2c(c1)n(C)nc2 | 0.1309 | 6.88306 | CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1 | 0.241696 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | ClC1=CC=C2C(=CC(=N2)C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2nc3c(s2)C[N@@H+](CC3)C)C1 | 0.041 | 7.387216 | C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C3=NC4=CC=C(Cl)CC4=C3)sc2C1 | 0.5649 |
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW | Clc1ccc(cc1)CN(c1nnn[nH]1)Cc1ccc(cc1)Cl | 480 | 3.318759 | Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nnn[nH]2)cc1 | -2.043302 |
AKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTNAAAEFTTACQEANYGALLRELCLTQFQVDMEAVGETLWCDWGRTIRSYRELADCTWHMAEKLGCFWPNAEVDRFFLAVHGRYFRSCPGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNV | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC1=CN=C2[C@H]1C=CC=C2)CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(=O)O)CC(=O)N)C)C)CC(C)C)C | 0.00339 | 8.4698 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | 1.258922 |
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | NC(=O)CCC(=O)N[C@@H]1c2ccccc2-c2c1cccc2C1=N[C@H]2C(=N1)C=NC=C2 | 1.1 | 5.958607 | NC(=O)CCC(=O)N[C@@H]1c2ccccc2-c2c(C3=N[C@@H]4C=CN=CC4=N3)cccc21 | -0.350951 |
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+] | 107 | 3.970616 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -1.62541 |
NLPQRYIELVVVADRRVFMKYNSDLNIIRTRVHEIVNIINEFYRSLNIRVSLTDLEIWSGQDFITIQSSSSNTLNSFGEWRERVLLTRKRHDNAQLLTAINFEGKIIGKAYTSSMCNPRSSVGIVKDHSPINLLVAVTMAHELGHNLGMEHDGKDCLRGASLCIMRPGLTPGRSYEFSDDSMGYYQKFLNQYKPQCILNKP | CC(C[C@@H](C(=O)N1C[C@@H]2N=c3c(=C2C[C@H]1C(=O)O)cccc3)NC(=O)c1ccco1)C | 1 | 6 | CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N1C[C@@H]2N=c3ccccc3=C2C[C@H]1C(=O)O | -0.324415 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)n1nnc(c1)C1=C2[Ru]345678([C@H]1C3=C24)[C@@H]1C7=C6C5=C81 | 0.0097 | 8.013228 | NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6[C@@H]3[Ru]4563789C4=C3C7C8=C49)nn2)cc1 | 0.966223 |
KVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRGFLLDEANGLLPDDKLTLFCEVSVVQ | O=CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)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]([NH3+])C)CO)C)CC(=O)O)CO)CCC(=O)O | 63.599998 | 4.196543 | C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC=O)[C@@H](C)O)[C@@H](C)O | -1.480573 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C | 30 | 4.522879 | CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | -1.271366 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)C(=NCC2)C(C)C | 0.048 | 7.318759 | CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21 | 0.521013 |
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)N(=O)=O | 0.021 | 7.677781 | CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 0.751175 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGL | Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1 | 0.333 | 6.477556 | Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12 | -0.018264 |
SLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAIPSIKFCLDNGAKSVVLMSHLGRPDGIPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACADPAAGSVILLENLRFHVEEEGKGKDASGSKVKADPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPKKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGSKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYSEAVARAKQIVWNGPVGVFEWEAFAQGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 263 | 3.580044 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.875798 |
MPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C | 0.0019 | 8.721247 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 1.420119 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK | COc1ccc(cc1)Nc1ccc2c(c1)occ2CC(=O)O | 2,700 | 2.568636 | COc1ccc(Nc2ccc3c(CC(=O)O)coc3c2)cc1 | -2.52419 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)c1ccc2c(c1)[C@H](NC(=O)OC(C)C)C[C@@H](N2C(=O)C)C | 0.05 | 7.30103 | CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C | 0.509648 |
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE | CON(C(=O)N1[NH2+][C@H](S[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F)C | 0.000456 | 9.34075 | CON(C)C(=O)N1[NH2+][C@@H](c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1 | 1.817269 |
Subsets and Splits