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.