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
|
|---|---|---|---|---|---|
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C | 7.1 | 5.148742 | CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)CN3CCN(C)CC3)cc21 | -0.870139 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | C[C@@H]1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C | 0.007943 | 8.100016 | COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C | 1.021861 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3C[C@@H](C[C@@H](C3)C)C | 3.5 | 5.455932 | Cc1nc(C)c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)o1 | -0.673205 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | Cc1cccc2c1[nH]cc2C(=O)C | 29 | 4.537602 | CC(=O)c1c[nH]c2c(C)cccc12 | -1.261927 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C | 0.27 | 6.568636 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 0.040126 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | CN1c2ccccc2NCC1=O | 38 | 4.420217 | CN1C(=O)CNc2ccccc21 | -1.337181 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5 | 1.7 | 5.769551 | Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 | -0.472151 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C | 15 | 4.823909 | CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21 | -1.078382 |
GQQIAMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEK | Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3C[C@@H](C[C@@H](C3)C)C | 10.9 | 4.962574 | Cc1nc(C)c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)o1 | -0.989487 |
MGSSHHHHHHSSGLVPRGSHMGGGRSTETSSSSGGDGGATKKKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 0.039 | 7.408936 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | 0.578824 |
MGSSHHHHHHSSGLVPRGSHMGGGRSTETSSSSGGDGGATKKKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ | C(CC[NH3+])C[C@@H](C(=O)O)N | 0.49 | 6.309804 | N[C@@H](CCCC[NH3+])C(=O)O | -0.125806 |
MGSSHHHHHHSSGLVPRGSHMGGGRSTETSSSSGGDGGATKKKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 0.42 | 6.376751 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | -0.082888 |
GSHMELTEDLNMELRVFFDTNKSNIKDQYKPEIAKVAEKLSEYPNATARIEGHTDNTGPRKLNERLSLARANSVKSALVNEYNVDASRLSTQGFAWDQPIADNKTKEGRAMNRRVFATITGSR | C(C(=O)O)N | 0.59 | 6.229148 | NCC(=O)O | -0.177513 |
GSHMELTEDLNMELRVFFDTNKSNIKDQYKPEIAKVAEKLSEYPNATARIEGHTDNTGPRKLNERLSLARANSVKSALVNEYNVDASRLSTQGFAWDQPIADNKTKEGRAMNRRVFATITGSR | C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N | 2.2 | 5.657578 | N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O | -0.543935 |
MGKKNSKLKQDTIDRLTTDTYFTEKEIRQWHKGFLKDCPNGLLTEQGFIKIYKQFFPDGDPSKFASLVFRVFDENNDGAIEFEEFIRALSITSRGNLDEKLHWAFRLYDVDNDGYITREEMYNIVDAIYQMVGQQPQTEDENTPQKRVDKIFDQMDKNHDDRLTLEEFREGSKADPRMVQALSLGGD | c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4 | 71 | 4.148742 | O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc21 | -1.511218 |
HHHHHHLESTSLYKKAGSTPPRGVTVVNNFDAKRYLGTWYEIARFDHRFERGLEKVTATYSLRDDGGLNVINKGYNPDRGMWQQSEGKAYFTGAPTRAALKVSFFGPFYGGYNVIALDREYRHALVCGPDRDYLWILSRTPTISDEVKQEMLAVATREGFDVSKFIWVQQPGS | CCCCCCC=CCCCCCCCCCC(=O)O | 2.5 | 5.60206 | CCCCCCC=CCCCCCCCCCC(=O)O | -0.579526 |
ATDTLANEDCFRHESLVPNLDYERFRGSWIIAAGTSEALTQYKCWIDRFSYDDALVSKYTDSQGKNRTTIRGRTKFEGNKFTIDYNDKGKAFSAPYSVLATDYENYAIVEGCPAAANGHVIYVQLRMTLRRFHPKLGDKEMLQHYTLDQVNQNKKAIEEDLKHFNLKYEDLHSTCH | c1cc(ccc1CCN)O | 0.045045 | 7.346353 | NCCc1ccc(O)cc1 | 0.538704 |
GSHMGSRDHLFKVLVVGDAAVGKTSLVQRYSQDSFSKHYKSTVGVDFALKVLQWSDYEIVRLQLWDIAGLERFTSMTRLYYRDASAAVIMFDVTNATTFSNSQRWKQDLDSKLTLPNGEPVPALLLANKSDLSPWAVSRDQIDRFSKENGFTGWTETSVKENKNINEAMRVLIEKMMRNS | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 2.7 | 5.568636 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.600953 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | c1cc(c(cc1CN2C=C(c3c(cnn3C4CCNCC4)C2=O)C(=O)Nc5ccncc5)Cl)Cl | 0.085 | 7.070581 | O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12 | 0.361912 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl | 2.7 | 5.568636 | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1 | -0.600953 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4cccc(c4)Cl | 7.6 | 5.119186 | Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1 | -0.889086 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(c(c4)Cl)Cl | 1.5 | 5.823909 | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cn1 | -0.437303 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | c1cc(c(cc1CN2C=Nc3c(cnn3[C@@H]4CCS(=O)(=O)C4)C2=O)Cl)Cl | 29.5 | 4.530178 | O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1 | -1.266687 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccccc4 | 29.299999 | 4.533133 | Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1 | -1.264793 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cc(nc3)C4CCNCC4)Cc5ccc(c(c5)Cl)Cl | 0.25 | 6.60206 | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(C4CCNCC4)cc23)cn1 | 0.061553 |
MTANGTAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | CC(=O)N(C)c1ccc(cc1Cl)Cl | 92 | 4.036212 | CC(=O)N(C)c1ccc(Cl)cc1Cl | -1.583358 |
MGSSHHHHHHSSGLVPRGSDLQEDEDGVYFSSYGHYGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGILSMFAAKAGAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLPVEKVDVIISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVAVSDVNKHADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGIKHIDCHTTSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVFSTGPQSTKTHWKQTVFLLEKPFSVKAGEALKGKVTVHKNKKDPRSLTVTLTLNNSTQTYGLQ | c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3 | 0.053 | 7.275724 | O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 | 0.493425 |
GSSHHHHHHSSSMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEEQELVVTIPNSHKKGA | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl | 0.022 | 7.657578 | CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C | 0.738223 |
GSSHHHHHHSSSMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEEQELVVTIPNSHKKGA | CN1c2ccc(cc2N(C1=O)C)C(=O)N | 79.400002 | 4.10018 | Cn1c(=O)n(C)c2cc(C(N)=O)ccc21 | -1.54235 |
HHHHHMMWKPGDECFALYWEDNKFYRAEVEALHSSGMTAVVKFIDYGNYEEVLLSNIKPI | CN1c2ccc(cc2N(C1=O)C)CN | 104 | 3.982967 | Cn1c(=O)n(C)c2cc(CN)ccc21 | -1.617492 |
GPMSPLLHSLVGQHILSVQQFTKDQMSHLFNVAHTLRMMVQKERSLDILKGKVMASMFYEVSTRTSSSFAAAMARLGGAVLSFSEATSSVQKGESLADSVQTMSCYADVVVLRHPQPGAVELAAKHCRRPVINAGDGVGEHPTQALLDIFTIREELGTVNGMTITMVGDLKHGRTVHSLACLLTQYRVSLRYVAPPSLRMPPTVRAFVASRGTKQEEFESIEEALPDTDVLYMTRIQKERFGSTQEYEACFGQFILTPHIMTRAKKKMVVMHPMPRVNEISVEVDSDPRAAYFRQAENGMYIRMALLATVLGRF | C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O | 0.017 | 7.769551 | O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O | 0.810007 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C | 1.07 | 5.970616 | Cc1cn(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)nn1 | -0.343252 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4 | 26 | 4.585027 | Cc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1 | -1.231524 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CCC(=O)c1cc([nH]c1)C(=O)OC | 54 | 4.267606 | CCC(=O)c1c[nH]c(C(=O)OC)c1 | -1.435016 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CNC(=O)c1ccccc1OC2CCOCC2 | 38 | 4.420217 | CNC(=O)c1ccccc1OC1CCOCC1 | -1.337181 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CNC(=O)c1c2c(cs1)OCCO2 | 241 | 3.617983 | CNC(=O)c1scc2c1OCCO2 | -1.851476 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)C1 | 65 | 4.187087 | CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 | -1.486635 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CCOC(=O)C1=CN(C(=O)C=C1Cl)C | 87 | 4.060481 | CCOC(=O)c1cn(C)c(=O)cc1Cl | -1.5678 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F | 88 | 4.055517 | Cn1nc2c(c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)CCC2 | -1.570982 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O | 39 | 4.408936 | CC(=O)n1cc(N(C(=O)c2cccc(C(F)(F)F)c2)c2cc(O)ccc2C)c2ccccc21 | -1.344413 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O | 23 | 4.638272 | CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12 | -1.19739 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N | 53 | 4.275724 | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 | -1.429812 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | CN1CCN(CC1)c2ccccc2C/N=NC(=S)N | 2,000 | 2.69897 | CN1CCN(c2ccccc2CN=NC(N)=S)CC1 | -2.440636 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | c1cc(ccc1c2[nH]ccn2)OCCCCCCCOc3ccc(cc3)c4[nH]ccn4 | 202.600006 | 3.693361 | c1c[nH]c(-c2ccc(OCCCCCCCOc3ccc(-c4ncc[nH]4)cc3)cc2)n1 | -1.803153 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | c1ccc(c(c1)C(=O)O)S | 55.200001 | 4.258061 | O=C(O)c1ccccc1S | -1.441135 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC | 120 | 3.920819 | CCOC(=O)C1=C2N=C(S[C@H](C(C)=O)C(=O)OCC)c3ccccc3N2NN1 | -1.657334 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | [H]/N=C(c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N | 6 | 5.221849 | [H]/N=C(\N)c1ccc2cc(-c3ccc(Oc4ccc(/C(N)=N\[H])cc4)cc3)[nH]c2c1 | -0.823271 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl | 696.900024 | 3.15683 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | -2.147112 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N | 64 | 4.19382 | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 | -1.482319 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | COc1ccc(cc1)C(=O)O | 0.28 | 6.552842 | COc1ccc(C(=O)O)cc1 | 0.03 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | Cc1cccc(c1)C(=O)O | 89 | 4.05061 | Cc1cccc(C(=O)O)c1 | -1.574128 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | CSc1cccc(c1)C(=O)O | 33 | 4.481486 | CSc1cccc(C(=O)O)c1 | -1.297902 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | COc1cccc(c1)C(=O)O | 69 | 4.161151 | COc1cccc(C(=O)O)c1 | -1.503262 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | Cc1ccc(cc1)C(=O)O | 0.66 | 6.180456 | Cc1ccc(C(=O)O)cc1 | -0.208728 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | CNc1cccc(c1)C(=O)O | 31 | 4.508638 | CNc1cccc(C(=O)O)c1 | -1.280496 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | COc1ccc(cc1OC)C(=O)O | 29.5 | 4.530178 | COc1ccc(C(=O)O)cc1OC | -1.266687 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | c1cc(cc2c1cc[nH]2)C(=O)O | 44.400002 | 4.352617 | O=C(O)c1ccc2cc[nH]c2c1 | -1.380517 |
MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA | CCOc1cccc(c1)C(=O)O | 82 | 4.086186 | CCOc1cccc(C(=O)O)c1 | -1.551321 |
GPHMGGSMAEPVSPLKHFVLAKKAITAIFDQLLEFVTEGSHFVEATYKNPELDRIATEDDLVEMQGYKDKLSIIGEVLSRRHMKVAFFGRTSSGKSSVINAMLWDKVLPSGIGHITNCFLSVEGTDGDKAYLMTEGSDEKKSVKTVNQLAHALHMDKDLKAGCLVRVFWPKAKCALLRDDLVLVDSPGTDVTTELDSWIDKFCLDADVFVLVANSESTLMNTEKHFFHKVNERLSKPNIFILNNRWDASASEPEYMEDVRRQHMERCLHFLVEELKVVNALEAQNRIFFVSAKEVLSARKQKAQGMPESGVALAEGFHARLQEFQNFEQIFEECISQSAVKTKFEQHTIRAKQILATVKNIMDSVNLAAEDKRHYSARLPKEIDQLEKIQNNSKLLRNKAVQLENELENFTKQFLPSSNEES | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 45.700001 | 4.340084 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.388552 |
GPHMGGSMAEPVSPLKHFVLAKKAITAIFDQLLEFVTEGSHFVEATYKNPELDRIATEDDLVEMQGYKDKLSIIGEVLSRRHMKVAFFGRTSSGKSSVINAMLWDKVLPSGIGHITNCFLSVEGTDGDKAYLMTEGSDEKKSVKTVNQLAHALHMDKDLKAGCLVRVFWPKAKCALLRDDLVLVDSPGTDVTTELDSWIDKFCLDADVFVLVANSESTLMNTEKHFFHKVNERLSKPNIFILNNRWDASASEPEYMEDVRRQHMERCLHFLVEELKVVNALEAQNRIFFVSAKEVLSARKQKAQGMPESGVALAEGFHARLQEFQNFEQIFEECISQSAVKTKFEQHTIRAKQILATVKNIMDSVNLAAEDKRHYSARLPKEIDQLEKIQNNSKLLRNKAVQLENELENFTKQFLPSSNEES | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 90.099998 | 4.045275 | Nc1nc2c(ncn2[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)[nH]1 | -1.577548 |
GSHMSKTLQRNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKGEGLNKTAIGDYLGEREELNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRLPGEAQKIDRMMEAFAQRYCLCNPGVFQSTDTCYVLSFAVIMLNTSLHNPNVRDKPGLERFVAMNRGINEGGDLPEELLRNLYDSIRNEPFKIPEDDGN | Cc1cc(cc(c1NS(=O)(=O)c2ccc(cc2)OC)C)O | 1,610 | 2.793174 | COc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1 | -2.380243 |
GSHMSKTLQRNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKGEGLNKTAIGDYLGEREELNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRLPGEAQKIDRMMEAFAQRYCLCNPGVFQSTDTCYVLSFAVIMLNTSLHNPNVRDKPGLERFVAMNRGINEGGDLPEELLRNLYDSIRNEPFKIPEDDGN | Cc1cc(cc(c1NS(=O)(=O)c2ccccc2)C)O | 3,720 | 2.429457 | Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1 | -2.613415 |
QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQELLERGEQRAHSALQVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVA | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 0.4 | 6.39794 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.069304 |
QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQELLERGEQRAHSALQVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVA | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 1.9 | 5.721246 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.503118 |
SHMKLITAIVKPFTLDDVKTSLEDAGVLGMTVSEIQGYGRQKGHTEVYRGAEYSVDFVPKVRIEVVVDDSIVDKVVDSIVRAARTGKIGDGKVWVSPVDTIVRVRTGERGHDAL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 1.93 | 5.714443 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.50748 |
MGSSHHHHHHSSGLVPRGSHMFTSKLLTLVLVVQPGRVLLGMKKRGFGAGKWNGFGGKVQTGETIEQAARRELLEESGLTVDTLHKIGNIKFEFIGETELMDVHIFRADNYEGEPAESDEMRPQWFDIDKIPFSQMWADDILWFPLMLQKKRFLGYFKFQGHDVIVEHKLDEVEDL | c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3 | 0.0028 | 8.552842 | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 1.312158 |
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVGWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLLEILHTWLPGLSLSSIHPRELSQTPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL | c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O | 1.7 | 5.769551 | O=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1 | -0.472151 |
SMDNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVMPEGAHHHHHH | C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6 | 0.0058 | 8.236572 | C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C4CC4)c3)cc2[nH]1 | 1.109404 |
SMDNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVMPEGAHHHHHH | C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C | 0.077 | 7.113509 | C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1 | 0.389432 |
SMDNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVMPEGAHHHHHH | Cc1ccc(cc1I)C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4 | 0.807 | 6.093126 | Cc1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1I | -0.264714 |
MGSSHHHHHHSSGLVPRGSHMAEQATKSVLFVCLGNICRSPIAEAVFRKLVTDQNISENWRVDSAATSGYEIGNPPDYRGQSCMKRHGIPMSHVARQITKEDFATFDYILCMDESNLRDLNRKSNQVKTCKAKIELLGSYDPQKQLIIEDPYYGNDSDFETVYQQCVRCCRAFLEKAH | c1ccc(cc1)[C@@H](C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O | 3.2 | 5.49485 | O=C(Nc1nc2ccccc2s1)[C@H](c1ccccc1)S(=O)(=O)O | -0.648256 |
GSQEVRRGDFVRNWQLVAAVPLFQKLGPAVLVEIVRALRARTVPAGAVICRIGEPGDRMFFVVEGSVSVASPNPSELGPGAFFGEMALISGEPRSATVSAATTVSLLSLHSADFQMLCSSSPEIAEIFRKTALERRGADASA | c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N | 0.336 | 6.473661 | Nc1nc2c(ncn2[C@@H]2OC3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 | -0.020761 |
MNAQTSTATQKHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTPFTGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPEHTPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTVFPVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFFEYVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLDTVVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYVVSDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFAQGPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVENIPLEWEPQRVSA | CC1([C@@H]2CC[C@]1(C(=O)C2)C)C | 9.1 | 5.040958 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | -0.939236 |
HHHHHHSAPIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKTHLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADPTGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLTCSLAPNIISQL | CC(C)(C)c1ccc(c(c1)O)O | 50 | 4.30103 | CC(C)(C)c1ccc(O)c(O)c1 | -1.413589 |
HHHHHHSAPIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKTHLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADPTGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLTCSLAPNIISQL | c1ccc(c(c1)O)O | 1,500 | 2.823909 | Oc1ccccc1O | -2.36054 |
HHHHHHSAPIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKTHLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADPTGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLTCSLAPNIISQL | c1ccc(cc1)c2ccc(c(c2)O)O | 150 | 3.823909 | Oc1ccc(-c2ccccc2)cc1O | -1.719461 |
AMADIGSDVASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF | c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | 320 | 3.49485 | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 | -1.930414 |
AMADIGSDVASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF | C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O | 2,700 | 2.568636 | OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | -2.52419 |
AMADIGSDVASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF | [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O | 1,400 | 2.853872 | O=P([O-])([O-])OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O | -2.341331 |
AMADIGSDVASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O | 940 | 3.026872 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O | -2.230424 |
AMADIGSDVASLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF | C=CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](COC(=O)N)O)O)O)O | 1,700 | 2.769551 | C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O | -2.395388 |
MMMKISFIIATLNSGGAERVLVTLANALCKEHEVSIIKFHTGESFYKLENEVKVTSLEQFRFDTLYHKIASRFKKFFALRKALKESKADVFISFLDTTNIACILANIGLKTPLIISEHSNEAYLKPKTWRFLRRVSYPFCDALSVLGSSDKVYYERFVKRVKLLLNPCHFSDEIPFDSSFEKENLVLFIGRLDHNKNPVMFLKAIAHLDKNLQENYKFVIAGDGELRQELEYKVKSLGIKVDFLGRVENVKALYEKAKVLCLCSFVEGLPTVLIESLYFEVCRISSSYYNGAKDLIKDNHDGLLVGCDDEIALAKKLELVLNDENFRKELVNNAKQRCKDFEISNIKEEWLKLIVEVKNALGSHHHHHHHHHH | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O | 303 | 3.518557 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.915215 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | Cc1c(c([nH]n1)c2ccc(cc2O)OCC[NH+]3CCC(CC3)C(=O)N)c4ccc(cc4)Cl | 0.05 | 7.30103 | Cc1n[nH]c(-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1 | 0.509648 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N | 3.1 | 5.508638 | NC(=O)C1CCN(CCOc2ccc(-c3[nH]ncc3-c3ccccc3)c(O)c2)CC1 | -0.639417 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F | 650 | 3.187087 | Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 | -2.127714 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl | 118 | 3.928118 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | -1.652655 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl | 950 | 3.022276 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | -2.233371 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | CN(C)CCCN1c2ccccc2CCc3c1cccc3 | 584 | 3.233587 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | -2.097904 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVVX | CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4 | 1,300 | 2.886057 | CN1[C@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2 | -2.320698 |
MPKLVTWMNNQRVGELTKLANGAHTFKYAPEWLASRYARPLSLSLPLQRGNITSDAVFNFFDNLLPDSPIVRDRIVKRYHAKSRQPFDLLSEIGRDSVGAVTLIPEDETVTHPIMAWEKLTEARLEEVLTAYKADIPLGMIREENDFRISVAGAQEKTALLRIGNDWCIPKGITPTTHIIKLPIGEIRQPNATLDLSQSVDNEYYCLLLAKELGLNVPDAEIIKAGNVRALAVERFDRRWNAERTVLLRLPQEDMCQTFGLPSSVKYESDGGPGIARIMAFLMGSSEALKDRYDFMKFQVFQWLIGATQGHAKNFSVFIQAGGSYRLTPFYDIISAFPVLGGTGIHISDLKLAMGLNASKGKKTAIDKIYPRHFLATAKVLRFPEVQMHEILSDFARMIPAALDNVKTSLPTDFPENVVTAVESNVLRLHGRLSREYGSK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 18 | 4.744728 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.129144 |
HMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAE | C/C(=Cc1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O | 0.0056 | 8.251812 | COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O | 1.119174 |
MTAKDDYPSLSFQQDYVYIFSSDFQLSEELGVALINALSAKEIVPERLYVMLNDKTISFSFISKNKKSKNRVLSTEKKLNYKHISEYIVNEIEY | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0.3154 | 6.501138 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | -0.003146 |
GSFMKTIGIFYATLTGTTVGIVDEIEFFLKKDDFKTFNVKNGVKEIENFENLILVTPTYQVGEAHAAWMNNLKKLEEIDFTGKVVGLVGLGNQFAFGESFCGGIRYLYDIVVKKGGKVVGFTSTDGYHYEETSIIENGKFIGLALDEENQPNLTPKRIGDWITEIKKEFK | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.009 | 8.045757 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.987077 |
GSFMKTIGIFYATLTGTTVGIVDEIEFFLKKDDFKTFNVKNGVKEIENFENLILVTPTYQVGEAHAAWMNNLKKLEEIDFTGKVVGLVGLGNQFAFGESFCGGIRYLYDIVVKKGGKVVGFTSTDGYHYEETSIIENGKFIGLALDEENQPNLTPKRIGDWITEIKKEFK | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.034 | 7.468521 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.617023 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | COc1cc(ccc1O)CC=C | 0.09 | 7.045757 | C=CCc1ccc(O)c(OC)c1 | 0.345998 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | c1ccc(cc1)Nc2cccc3c2cccc3 | 0.32 | 6.49485 | c1ccc(Nc2cccc3ccccc23)cc1 | -0.007177 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | CC(=CCC/C(=CC#N)/C)C | 0.28 | 6.552842 | CC(C)=CCCC(C)=CC#N | 0.03 |
DVQLQESGPGLVKPSQSLSLTCTVTGFSITSPYAWNWIRQFPGNTLEWMGYISYRGSTTYHPSLKSRISITRDTSKNQFFLQLNSVTTEDTATYFCSSYGNYGAYSGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.000004 | 11.443698 | CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 3.165425 |
MTMDKSELVQKAKLAEQAERYDDMAAAMKAVTEQGHELSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTERNEKKQQMGKEYREKIEAELQDICNDVLELLDKYLILNATQAESKVFYLKMKGDYFRYLSEVASGENKQTTVSNSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLNEESYKDSTLIMQLLRDNLTLWTSENQGDEGDAGEGEN | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 7.6 | 5.119186 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -0.889086 |
FSVEFKATENEIVSGKLDADTPAFHLVMSDSGEHKGWNVRPTGASEGGQMVSADGTRVDLHTNELSWDNDHWWIDDGSERVEATFFLAAGDEVKAGEYQFTGRVEEYVEDNKQEPTVINSKDISATKTVKE | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 44,300 | 1.353596 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -3.303126 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.