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
|
|---|---|---|---|---|---|
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN | CCNC(=O)Nc1ncc(c(c1)c1scc(n1)C(F)(F)F)c1cncc(c1)C(=O)O | 0.01 | 8 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1 | 0.957743 |
RVLLALHDRAPQLKISDDRLTVVGEKGYSMVRASHGVRKGAWYFEITVDEMPPDTAARLGWSQPLGNLQAPLGYDKFSYSWRSKKGTKFHQSIGKHYSSGYGQGDVLGFYINLPEGSEIIFYKNGVNQGVAYKDIFEGVYFPAISLYKSCTVSINFGPCFKYPPKDLTYRPMSDMG | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=N)N)CCC(=O)O)COP(=O)(O)O)CCC(=O)O)Cc1ccccc1)CC(=O)O)C | 0.24 | 6.619789 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O | 0.072919 |
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN | COC(=O)C1=C2CC=CN=C2N=C1 | 39.400002 | 4.404504 | COC(=O)C1=C2CC=CN=C2N=C1 | -1.347254 |
PRRTLDSYTVKPINKTVKPGDCVLMRPSDPSKPSYVAKIERIESDGRGPNVRVRVRWYYRPEESIGGRRQFHGSKEVFLSDHYDTQSADTIEGKCMVHSFKNYTKLDAVGNDDFFCRFEYNSSTGAFNPDRVAVYCKCEMPYNPDDLMVQCEGCSDWFHPACIEMSAEEAKRLDHFFCENC | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])C(C)C)[C@H](O)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CCCC[NH3+])C)C)CCCNC(=N)N)CCCC[N+](C)(C)C | 21.299999 | 4.67162 | CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -1.176011 |
DKPVAHVVANPQAEGQLQWLNLLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL | C[N@@H+](Cc1cn(c2c1cccc2)c1cccc(c1)C(F)(F)F)CC[N@H+](Cc1coc2c(c1=O)cc(c(c2)C)C)C | 5.36 | 5.270835 | Cc1cc2occ(C[N@H+](C)CC[N@@H+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C | -0.791867 |
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)O)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | 3.2 | 5.49485 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC=C(C(=O)O)C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.648256 |
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQAK | COc1cccc(c1O)C(=O)Nc1ccc(cc1)C(=N)N | 0.5 | 6.30103 | COc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O | -0.131431 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED | N#N=NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCC(=O)NCCC2=N[C@H]3C(=N2)C=CC=C3)nc2c1ncnc2N | 23 | 4.638272 | [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCC3=N[C@@H]4C=CC=CC4=N3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.19739 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Clc1ccc(cc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)c1ccc(cc1)C(=O)O)C(=O)C | 0.022 | 7.657578 | CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C | 0.738223 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)F)O)n1ccc(=O)[nH]c1=O | 3,460 | 2.460924 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)[nH]1 | -2.593242 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | C[C@@H](c1ccc2c(c1)OCCO2)Nc1cccnc1C | 490 | 3.309804 | Cc1ncccc1N[C@@H](C)c1ccc2c(c1)OCCO2 | -2.049043 |
SSHHHHHHGSRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMSLVGKQVEYAKGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C | 0.066 | 7.180456 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)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 | 0.43235 |
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGQGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHD | ONC(=O)c1ncc(o1)c1ccccc1Cl | 1.9 | 5.721246 | O=C(NO)c1ncc(-c2ccccc2Cl)o1 | -0.503118 |
GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG | COc1cc2/C=C/C[C@H](O)[C@H](O)[C@@H](O)CCC[C@@H](OC(=O)c2c(c1)O)C | 0.071 | 7.148742 | COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O | 0.412019 |
PSIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEAAEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL | SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 49 | 4.309804 | CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | -1.407964 |
SEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQA | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)N1CCC[C@H]1C(=O)NCC(=O)O)CCC(=O)N)[C@H](O)C)CC(C)C)CC(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC(C)C)CCC(=O)N)CO)CO)CCCC[NH3+])Cc1ccccc1 | 635 | 3.197226 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)C(C)C | -2.121214 |
MDRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGL | O=CN1C[C@@H](CC[C@H]1C(=O)NOCC[NH3+])[NH2+]OS(=O)(=O)O | 0.271 | 6.567031 | [NH3+]CCONC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O | 0.039096 |
VGFDVAARLGTLLTAMVTPFSGDGSLDTATAARLANHLVDQGCDGLVVSGTTGESPTTTDGEKIELLRAVLEAVGDRARVIAGAGTYDTAHSIRLAKACAAEGAHGLLVVTPYYSKPPQRGLQAHFTAVADATELPMLLYDIPGRSAVPIEPDTIRALASHPNIVGVKDAKADLHSGAQIMADTGLAYYSGDDALNLPWLAMGATGFISVIAHLAAGQLRELLSAFGSGDIATARKINIAVAPLCNAMSRLGGVTLSKAGLRLQGIDVGDPRLPQVAATPEQIDALAADMRAASVLR | OC(=O)CCCCCC(=O)O | 21 | 4.677781 | O=C(O)CCCCCC(=O)O | -1.172062 |
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNREVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1 | 0.12 | 6.920819 | Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1 | 0.265902 |
ETPVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQSGFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADYDLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTSVKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDREKKLVEKYDVSTTYPLQDGFGWTNGVTLKMLDLICPKEQPCDNVPATR | OC[C@H]1O[C@H](O[C@H]2C[N@@H+]3[C@H]([C@@H]2CO)[C@H]([C@@H]([C@H]3CO)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 2.8 | 5.552842 | OC[C@H]1O[C@H](O[C@H]2C[N@H+]3[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -0.611079 |
PRSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGPYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVK | 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)N1CCC[C@H]1C(=O)N)CCC(=O)O)[C@H](O)C)Cc1ccccc1)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C)CC(C)C)CCCNC(=N)N)C)CCCNC(=N)N)CC(=O)N)CC(C)C | 18 | 4.744728 | CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C | -1.129144 |
VPREVEHFSRYSPSPLSMKQLLDFGSENACERTSFAFLRQELPVRLANILKEIDILPTQLVNTSSVQLVKSWYIQSLMDLVEFHEKSPDDQKALSDFVDTLIKVRNRHHNVVPTMAQGIIEYNQNLQYFLDRFYMNRISTRMLMNQHILIFSDSQTGNPSHIGSIDPNCDVVAVVQDAFECSRMLCDQYYLSSPELKLTQVNGKFPDQPIHIVYVPSHLHHMLFELFKNAMRATVEHQENQPSLTPIEVIVVLGKEDLTIKISDRGGGVPLRIIDRLFSYTFGYGLPISRLYAKYFQGDLNLYSLSGYGTDAIIYLKALSSESIEKLPVFNKSAFKH | COc1ccc(cc1)C1=C(N=N[C@H]1C)c1ccc(cc1O)O | 648 | 3.188425 | COc1ccc(C2=C(c3ccc(O)cc3O)N=N[C@H]2C)cc1 | -2.126856 |
GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE | OC(=O)c1ccc(o1)c1ccc(c(c1)Cl)C(=S)NCc1ccc(cc1)c1ccnn1c1ccc(c(c1)Cl)Cl | 0.19 | 6.721246 | O=C(O)c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1 | 0.137961 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | OC(=O)Cn1cc(c(n1)C1CC1)Br | 91 | 4.040958 | O=C(O)Cn1cc(Br)c(C2CC2)n1 | -1.580315 |
YAQEKQDFVQHFSQIVRVLTEGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | Cc1ccc(cc1)c1sc2c(c1)c(ncn2)N[C@H](P(=O)(O)O)Cc1ccccc1 | 7.7 | 5.113509 | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1 | -0.892725 |
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1CC[C@H](NC1=O)[NH3+] | 54.400002 | 4.264401 | [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1 | -1.437071 |
PDSATGPQAGYVAKRSLSGTKTDASLSEIPQSISVITRDQMDAQQVQSVNEALRYTAGVQANTTAASQRFDTLSIRGFDVTTGMLRDGLKGNTAQAWPKVEAYGLERIDVLKGPASVLFGQNSPGGVVNQISKRPLDKPFHEVQIQGGSFDRAQGQFDFSGPLDDEGQFLYRLVGLERDSGTQFDHIKDDKQYFAPSFTWKPNDDTSLTLLADYTQDTFGAPRVFLPAQGTLLGNPNGKVRHNVFLDEPGLDNDRTQYSLGYLLEHRLNDVWSLNSSARYGHVNLLTNTASGMSLAPDLRTLNRAAYRFRIVGDTYSLDNNAQARWNLGSTQMVSLLGIDYRRTREDYYLRGGSASPIDIYNPVHHHHGVFDPSTPFTNTVQRADQVGVYAQQQFTFDEHWVLTVGGRQDRSSARTDNRMNDSGSKQDDEKFTYRTGLVYLADNGLAPYISYSTSFDPVLGTNFYGTPYKPTSAKQSEVGVKYQPPGIDSYITLSLFDLTQENVLTTDPAQRLNKIQTGEINVRGIELEGKASLARGLDLLAALTYNDAEVSKSNNPLEKGKRPTDTPEKMASLWADYTLPEGPLSGLGFGAGVRYIGSTEADAANTQRVPSYTLLDAAVHYDFDKLIPAAKGLRLAVNATNLTDKHYYEGCSLTNCSAGYDRSVIASLRYRW | O=C1*[Fe]234(*C(=O)C[C@](C1)(O)C(=O)O)*C(=O)[C@@H]1[N@@H+](C2)[C@H]([C@H]2[N+]4=C(c4c(O3)cccc4)SC2)SC1 | 0.0037 | 8.431798 | O=C1*[Fe]234(*C(=O)CC(O)(C(=O)O)C1)*C(=O)[C@H]1CS[C@@H]([C@@H]5CSC(=[N+]52)c2ccccc2O3)[N@@H+]1C4 | 1.23456 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | Brc1ccc(c(c1)S(=O)(=O)Nc1cc(C2CC2)c(c(c1O)C(=O)O)F)O | 0.122 | 6.91364 | O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F | 0.2613 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)[C@H](C(F)(F)F)F | 0.257 | 6.590067 | O=C(NO)[C@H](NC(=O)[C@@H](F)C(F)(F)F)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 0.053864 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | O=C(c1oc2c(c1Nc1ccc3c(c1)cccc3O)ccnc2)Nc1ccncn1 | 0.0014 | 8.853872 | O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1 | 1.505142 |
PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK | CC(Cn1c(=O)n(C)c(=O)c2=NCN=c12)C | 500 | 3.30103 | CC(C)Cn1c2c(c(=O)n(C)c1=O)=NCN=2 | -2.054668 |
LSKSSWRQEWLANLKLISVSLVDEFPSELSDSDRQIINEKMQLLKDIFANNLKSAISNNFRESDIIILKGEIEDYPMSSEIKIYYNELQNKKARFWSFMKTQRFVSNMGFDI | OC[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)O)CO)[C@H](O)C)CC(=O)N)COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(C)C)CC(=O)O | 5.57 | 5.254145 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O | -0.802567 |
PSAPERLALDYIVPCMRYYGICVVDSFLGAALGGRVLAEVEALKRGGRLRQLVSPRSIRGDQIAWVEGHEPGCRSIGALMAHVDAVIRHCAGRLGSYKINGRTKAMVACYPGNGLGYVRHVDNPHGDGRCITCIYYLNQNWDVKVHGGLLQIFPEGRPVVANIEPLFDRLLIFWSDRRNPHEVKPAYATRYAITVWYFDADERARAKDKYQLASGQKGVQVPVSQP | N#Cc1ccc(cc1)c1cccc2n1ncn2 | 0.034 | 7.468521 | N#Cc1ccc(-c2cccc3ncnn23)cc1 | 0.617023 |
MLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLTEYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSENCLCVQNILKLMQEKETGLNVFLLDMCRKTANIVFGYATCQGASGLANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRALTDPIQSLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAAEFSNVMIIYTSIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSKDLPKHCLYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVNVGKPLIAKLDMHRH | CSc1ccc2c(c1)N(CC[C@@H]1CCCC[N@H+]1C)c1c(S2)cccc1 | 22.6 | 4.645892 | CSc1ccc2c(c1)N(CC[C@@H]1CCCC[N@H+]1C)c1ccccc1S2 | -1.192505 |
KLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTEFLSEAACMKDFSHPNVIRLLGVCIPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPD | O[C@@H]1CC[C@@H](CC1)Nc1nc(ncc1c1ccc(cc1)C[N@@H+]1CC[N@@H+](CC1)C)Nc1ccc(cc1)/C=C/c1nccc(c1)[C@@H]1OC=CO1 | 0.045 | 7.346787 | C[NH+]1CC[NH+](Cc2ccc(-c3cnc(Nc4ccc(/C=C/c5cc(C6OC=CO6)ccn5)cc4)nc3N[C@H]3CC[C@@H](O)CC3)cc2)CC1 | 0.538982 |
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKV | COc1ccc(cc1C(=O)Nc1cccc(n1)c1nncn1C(C)C)S(=O)(=O)N | 0.0015 | 8.823909 | COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 | 1.485933 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | C[NH+](Cc1ccccc1c1ccc(cc1)N1CCc2c(C1=O)n(nc2C(F)(F)F)c1cccc(c1)C(=O)N)C | 0.00018 | 9.744727 | C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1 | 2.076251 |
GKIGIFFGTDSGNAEAIAEKISKAIGNAEVVDVAKASKEQFNSFTKVILVAPTAGAGDLQTDWEDFLGTLEASDFANKTIGLVGLGDQDTYSETFAEGIFHIYEKAKAGKVVGQTSTDGYHFEASKAVEGGKFVGLVIDEDNQDDLTDERISKWVEQVKGSFA | NC(=N)c1ccccc1 | 10,000 | 2 | N=C(N)c1ccccc1 | -2.888731 |
GFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHS | Clc1ccc2c(c1)C(=Cc1c([C@H]2[NH+]2CCN(CC2)C(=O)OC(C)(C)C)nccc1)[C@H](c1cncn1C)O | 0.00038 | 9.420217 | Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H]([NH+]2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21 | 1.868214 |
LGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | C[C@H](C[N@@H+]1CC2=C(C1)c1ccccc1Nc1c2cccc1)O | 500 | 3.30103 | C[C@@H](O)C[NH+]1CC2=C(C1)c1ccccc1Nc1ccccc12 | -2.054668 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | Cc1cc2c(cc1N)n(c(=O)n2C)C | 600 | 3.221849 | Cc1cc2c(cc1N)n(C)c(=O)n2C | -2.105429 |
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL | O=C1CCCN1c1ccc(cc1)NC(=O)c1cnc(nc1)c1ccccn1 | 0.00014 | 9.853872 | O=C(Nc1ccc(N2CCCC2=O)cc1)c1cnc(-c2ccccn2)nc1 | 2.146221 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | c1ccc(cc1)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2c1cccc2 | 1 | 6 | c1ccc(C[N@H+]2[C@H]3CC[C@@H]2C[C@H](OC2c4ccccc4CCc4ccccc42)C3)cc1 | -0.324415 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCC(=O)N(c1ccc(nc1)F)C | 0.000075 | 10.124939 | CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1 | 2.319996 |
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLQQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CN(C(=O)CC[C@H](N1Cc2cc(ccc2N=C1N)Oc1ccccc1)C1CCCCC1)C1CCCCC1 | 0.011 | 7.958607 | CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1 | 0.931207 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | OC(=O)c1cc(ccc1Oc1ccc2c(c1)cccc2)C1=CN=NC1 | 4.3 | 5.366531 | O=C(O)c1cc(C2=CN=NC2)ccc1Oc1ccc2ccccc2c1 | -0.730518 |
MVSRYVPDMGDLIWVDFHRPAVVLSPFMYNNKTGMCLCVPCTTQSKGYPFEVVLSGQEGVALADQVKSIAWRARGATKKGTVAPEELQLIKAKINVLIGLSHHHHHH | [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)O)CC1=CN=C2[C@@H]1C=CC=C2)C(C)C)CCC(=O)O)CCCC[NH3+])CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCC(=O)O)C)CC(=O)O)CCC(=O)O | 4.7 | 5.327902 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O)C(C)C | -0.755283 |
XMENFQKVEKIGEYGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | C[NH+](CCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1nccc2)C | 0.003 | 8.522879 | C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1 | 1.292949 |
EEASSTRGNLDVAKLNGDWFSIVVASNKREKIEENGSMRVFMQHIDVLENSLGFKFRIKENGECRELYLVAYKTPEDGEYFVEYDGGNTFTILKTDYDRYVMFHLINFKNGETFQLMVLYGRTKDLSSDIKEKFAKLCEAHGITRDNIIDLTKTDRCL | CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C | 0.1 | 7 | C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 | 0.316664 |
ASTQPTHSWKVGDKCMAVWSEDGQCYEAEIEEIDEENGTAAITFAGYGNAEVTPLLNLKPVEEG | CNC(NCCC[C@@H](C(=O)O)[NH3+])NC | 1,317 | 2.880414 | CNC(NC)NCCC[C@H]([NH3+])C(=O)O | -2.324316 |
RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSCYGERTGITCTCKDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPNDPNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPNALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL | COCCNC(=O)O[C@@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)[C@@H](CO)O | 0.008 | 8.09691 | COCCNC(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O | 1.01987 |
QPLSGYPWFHGMLSRLKAAQLVLEGGTGSHGVFLVRQSETRRGECVLTFNFQGKAKHLRLSLNAAGQCRVQHLHFQSIFDMLEHFRVHPIPLESGGSSDVVLVSYVPS | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[C@H](O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)[NH3+])CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)CCC(=O)O)C | 0.55 | 6.259637 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O | -0.157967 |
EAICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMEGGTIIYMPPENYEPSIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK | COCCn1c(nc2c1ccc(c2)C(=O)NCCOC)c1cnc([nH]1)c1ccc(cc1)Cl | 0.5 | 6.30103 | COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC | -0.131431 |
AKYTREDIEKLVKEENVKYIRLQFTDILGTIKNVEIPVSQLGKALDNKVMFDGSSIEGFVRIEESDMYLYPDLNTFVIFPWTAEKGKVARFICDIYNPDGTPFEGDPRNNLKRILKEMEDLGFSDFNLGPEPEFFLFKLDEKGEPTLELNDKGGYFDLAPTDLGENCRRDIVLELEEMGFEIEASHHEVAPGQHEIDFKYAGAVRSCDDIQTFKLVVKTIARKHGLHATFMPKPLFGVNGSGMHCNLSLFKNGVNAFFDENADLQLSETAKHFIAGIVKHATSFTAVTNPTVNSYKRLVPGYEAPCYVAWSAQNRSPLIRIPASRGISTRVEVRSVDPAANPYLALSVLLAAGLDGIKNKLEAPAPIDRNIYVMSKEERMENGIVDLPATLAEALEEFKSNEVMVKALGEHLFEHFIEAKEIEWDMFRTQVHPWEREQYMSQY | NC(=O)CC[C@@H](C(=O)O)[NH3+] | 2,400 | 2.619789 | NC(=O)CC[C@H]([NH3+])C(=O)O | -2.491397 |
RSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDANGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWR | OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)[NH3+] | 0.033 | 7.481486 | [NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O | 0.625334 |
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPGKSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILG | OC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl | 2.5 | 5.60206 | O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1 | -0.579526 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | [NH3+]CCN(S(=O)(=O)c1ccc(cc1)C(=O)N)CC=C(C)C | 0.48 | 6.318759 | CC(C)=CCN(CC[NH3+])S(=O)(=O)c1ccc(C(N)=O)cc1 | -0.120065 |
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC | 61 | 4.21467 | C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1 | -1.468952 |
SQSNRELVVDFLSYKLSQKGYSWSQFSESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG | Fc1ccc(cc1)c1ccc(cc1S(=O)=O)C(=O)O | 99.199997 | 4.003489 | O=C(O)c1ccc(-c2ccc(F)cc2)c([SH](=O)=O)c1 | -1.604337 |
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF | OCc1ccc(c(c1)c1ccc(nc1)N1CCC(CC1)C(=O)NCc1ccc2c(c1)cccn2)F | 0.095 | 7.022276 | O=C(NCc1ccc2ncccc2c1)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1 | 0.330945 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(NCC(F)(F)F)OC[C@H]1[NH2+]C[C@H](OC1)CCc1c(F)cncc1NC(=O)[C@H]([C@H](c1cc(F)cc(c1)F)c1ccc(cc1)Cl)[NH3+] | 0.0008 | 9.09691 | [NH3+][C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1C[NH2+][C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1 | 1.660949 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF | COC1=CCC2=NC=CC2=C1 | 1,100 | 2.958607 | COC1=CCC2=NC=CC2=C1 | -2.274188 |
LPEDPRWELPRDRLVLGKPLGQVVLAEAINRVTKVAVKMLKDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTS | Cc1noc(c1)CNc1nccc(n1)Nc1[nH]nc(c1)CCc1ccccc1 | 0.0679 | 7.16813 | Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 | 0.424449 |
IIGGEFTTIENQPWFAAIYRRSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSALAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK | CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CO)CC1=CN=C2[C@@H]1C=CC=C2)CCCNC(=N)N | 0.5 | 6.30103 | CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC1=O | -0.131431 |
EETLMDSTTATAELGWMVHPPSGWEEVSGYDENMNTIRTYQVCNVFESSQNNWLRTKFIRRRGAHRIHVEMKFSVRDCSSIPSVPGSCKETFNLYYYEADFDSATKTFPNWMENPWVKVDTIAADESFSQVDLGGRVMKINTEVRSFGPVSRSGFYLAFQDYGGCMSLIAVRVFYR | O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(=O)N)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CCC(=O)N | 6 | 5.221849 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCC(N)=O | -0.823271 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK | CC(C1=CC2=C([C@@H](C1=O)O)[C@@]1([C@@H](C(=O)C2)C(C)(C)CCC1)C)C | 1.2 | 5.920819 | CC(C)C1=CC2=C([C@H](O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2 | -0.375176 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CCCCCCCN(c1nc2c(o1)cccc2)CCc1ccc(cc1)O[C@](C(=O)O)(CC)C | 1.978 | 5.703773 | CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1 | -0.514319 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | CS(=O)(=O)N1CC[NH+](CC1)Cc1cc2c(s1)c(nc(n2)C1=CC=CC2=NN=C[C@H]12)N1CCOCC1 | 0.075 | 7.124939 | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(C4=CC=CC5=NN=C[C@H]45)nc(N4CCOCC4)c3s2)CC1 | 0.396759 |
ADCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | O=C(Cc1c(C)ccc(c1O)NS(=O)(=O)c1cccc2c1cccc2)NCc1ccc(cc1)C(=N)N | 0.017 | 7.769551 | Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1 | 0.810007 |
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHVTPTKTSQSTLMYLRRLERYLS | OC/C(=C/CNc1[nH]cnc2-c1ncn2)/C | 106 | 3.974694 | C/C(=C\CNc1[nH]cnc2ncnc1-2)CO | -1.622796 |
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC | O=C(N[C@H](CSc1ccc(cc1)Cc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1 | 0.013 | 7.886056 | O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1 | 0.884696 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIK | OC(=O)c1ccc(cc1O)N1C(=O)c2c(C1=O)c(C)ccc2 | 14 | 4.853872 | Cc1cccc2c1C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O | -1.059173 |
MGSGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSG | Oc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)Cl | 0.5 | 6.30103 | Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 | -0.131431 |
AVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL | Clc1ccc2c(c1Cl)C[NH2+]CCC2 | 0.26 | 6.585027 | Clc1ccc2c(c1Cl)C[NH2+]CCC2 | 0.050633 |
EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | O=CN1CCc2c([C@@H]1CCC1=C3C=CC(=C[C@H]3N=C1)C)cc(c(c2)OC)OC | 0.24 | 6.619789 | COc1cc2c(cc1OC)[C@H](CCC1=C3C=CC(C)=C[C@H]3N=C1)N(C=O)CC2 | 0.072919 |
QQCNGIYIWKIGNFGMHLKCQEEEKPVVIHSPGFYTGKPGYKLCMRLHLQLPTAQRCANYISLFVHTMQGEYDSHLPWPFQGTIRLTILDQSEAPVRQNHEEIMDAKPELLAFQRPTIPRNPKGFGYVTFMHLEALRQRTFIKDDTLLVRCEVST | [NH3+]CCCC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O)[C@H](CC)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CCC(=O)N)[NH3+] | 84 | 4.075721 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.55803 |
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | O=C1CCC/C=C\CCCN(C(=O)c2c(C1)c(Cl)c(cc2O)O)C | 110 | 3.958607 | CN1CCC/C=C\CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O | -1.633109 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | Cc1ccc2c(c1)sc(n2)N | 125.599998 | 3.90101 | Cc1ccc2nc(N)sc2c1 | -1.670033 |
SFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK | OCC[N@H+](CCCOc1cc2ncc(c(c2cc1OC)Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N)C | 0.14 | 6.853872 | COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCC[N@H+](C)CCO | 0.222984 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPI | N#Cc1ccc(cc1Cl)NC(=O)C[C@H](CC(=O)Nc1ccc2c(c1)c(=O)n(c(=O)n2CC)CC)C | 0.0036 | 8.443698 | CCn1c(=O)c2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O | 1.242188 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS | [NH3+][C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C | 0.004 | 8.39794 | CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1 | 1.212854 |
VYAQEKQDFVQHFSQIVRVLTHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKI | CCCCCCCC[NH+]1C=CN(C1)CC(P(=O)(O)O)(P(=O)(O)O)O | 0.00072 | 9.142668 | CCCCCCCC[NH+]1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1 | 1.690283 |
LAKDAWEIPRESLRLEVKLGGCFGEVWMGTWNGTTRVAIKTLKPFLQEAQVMKKLRHEKLVQLYAVVSPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1 | 0.126 | 6.89963 | CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1 | 0.252318 |
SPPAAPRFNVSLDSVPELRWLPVLRHYDLDLVRAAMAQVIGDRVPKWVHVLIGKVVLELERFLPQPFTGEIRGMCDFMNLSLADCLLVNLAYESSVF | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1sc2c(n1)ccc(c2)F | 0.23 | 6.638272 | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C | 0.084768 |
LTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CNC(=O)c1cc(Cl)ccn1 | 500 | 3.30103 | CNC(=O)c1cc(Cl)ccn1 | -2.054668 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)c1c(Cl)cncc1Cl)NC1Cc2c(C1)cccc2 | 0.009 | 8.045757 | O=C(NC1Cc2ccccc2C1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O | 0.987077 |
SAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMGGGYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVARNPEAEFFLDMLLRSARAC | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)C1=CN=C2[C@H]1N=CNC2=O | 19 | 4.721246 | O=C1NC=N[C@H]2C([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)=CN=C12 | -1.144197 |
SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV | COc1ccc(c(c1)NC(=O)c1ccc(cc1)Cc1c[nH]c2c1c(=O)[nH]c(=N)[nH]2)CC(=O)O | 11 | 4.958607 | COc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)[nH]c(=O)c34)cc2)c1 | -0.99203 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | CCCc1nn(c2c1nc([nH]c2=O)c1cc(sc1OCC)S(=O)(=O)N)C | 0.11 | 6.958607 | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12 | 0.290128 |
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | CCc1c(c2ccccc2)c(nn1c1ccccc1c1cccc(c1)OCC(=O)O)c1ccccc1 | 0.002 | 8.69897 | CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1 | 1.405838 |
SEAVIKVISSACKTYCGKTSPSKKEIGAMLSLLQKEGLLMSPSDLYSPGSWDPITAALSQRAMILGKSGELKTWGLVLGALKAAREE | OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 13 | 4.886056 | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | -1.038541 |
MQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAILHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYDWINPADVELTDGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIVNGKLRGKITVAADASKADLEAAALANEIIVVPGRLVNIV | CC(C[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[NH3+])C | 0.0208 | 7.681937 | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | 0.753839 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cc(F)c(c(c2)F)F)O)[C@@H]([C@H]([C@H]1O)OCc1cc2c(oc1=O)ccc(c2F)F)O | 0.004 | 8.39794 | O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O | 1.212854 |
GTVIPNNYCDFCLGGSNMNKKSGRPEELVSCADCGRSGHPTCLQFTLNMTEAVKTYKWQCIECKSCILCGTSENDDQLLFCDDCDRGYHMYCLNPPVAEPPEGSWSCHLCWELLK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCCNC(=O)C)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH3+])CCC(=O)N)C)CCCNC(=N)N | 7.8 | 5.107905 | CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O | -0.896318 |
VTLFVALYDYEARTEDDLSFHKGEKFQILNSSEGDWWEARSLTTGETGYIPSNYVAPV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCCC[NH3+])CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)CCCNC(=N)N)CC(C)C)C | 16 | 4.79588 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C | -1.096351 |
EPIDPSKLEFARALYDFVPENPEMEVALKKGDLMAILSKKDPLGRDSDWWKVRTKNGNIGYIPYNYIEIIK | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=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)O)CC1=CN=C2[C@@H]1C=CC=C2)CC(=O)O)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)[C@H](O)C)[NH3+] | 44 | 4.356547 | CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O)[C@@H](C)O | -1.377998 |
NTRLRIAIQKSGRLSKESIELLSECGVKMHIHEQSLIAFSTNLPIDILRVRDDDIPGLIFDGVVDLGIIGENVLEENELERQSLGENPSYKLLKKLDFGYCRLSLALPQENKFQNLKDFEGLRIATSYPQLLKRFMKENGINYKNCTLTGSVEVAPRANLADAICDLVSSGATLQANNLKEVKVIYESRACLIQKENALSKEKQALVDKIMLRVAGVMQARESKYIMLHAPKEKLDKIQALLPGVERPTILPLAHDEKNVALHMVSKENLFWETMEALKEEGASSILVLPIEKMLK | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 4.8 | 5.318759 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -0.761144 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | O=C([C@@H]1CCCN1C(=O)Nc1cn(c2c1cccc2)C)Nc1cccc(c1)OC(F)(F)F | 20 | 4.69897 | Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | -1.158478 |
ATFISVQLKKTSEVDLAKPLVKFIQQTYPSGGEEQAQYCRAAEELSKLRRAAVGRPLDKHEGALETLLRYYDQICSIEPKFPFSENQICLTFTWKDAFDKGSLFGGSVKLALASLGYEKSCVLFNCAALASQIAAEQNLDNDEGLKIAAKHYQFASGAFLHIKETVLSALSREPTVDISPDTVGTLSLIMLAQAQEVFFLKATRDKMKDAIIAKLANQAADYFGDAFKQCQYKDTLPKEVFPVLAAKHCIMQANAEYHQSILAKQQKKFGEEIARLQHAAELIKTVASRYDEYVNVKDFSDKINRALAAAKKDNDFIYHDRVPDLKDLDPIGKATLVKSTPVNVPISQKFTDLFEKM | [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)CO)C(C)C)CC1=CN=C2[C@@H]1C=CC=C2)CCC(=O)O)C)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)O)CCC(=O)O)C)CC(C)C | 44 | 4.356547 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C | -1.377998 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | O=C1NC(=O)/C(=C/c2ccc3c(c2)nccn3)/S1 | 0.008 | 8.09691 | O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1 | 1.01987 |
Subsets and Splits