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
|
|---|---|---|---|---|---|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
| 200
| 3.69897
|
N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O
| -1.799557
|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
| 0.014
| 7.853872
|
NC(=[NH2+])NCCC[C@H](N)C(=O)O
| 0.864063
|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
C(CC(=O)N)[C@@H](C(=O)O)N
| 1.59
| 5.798603
|
NC(=O)CC[C@H](N)C(=O)O
| -0.453526
|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
| 0.07
| 7.154902
|
NC(=[NH2+])NCCC[C@H](N)C(=O)O
| 0.415968
|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
| 0.055
| 7.259637
|
NC(=[NH2+])NCCC[C@H](N)C(=O)O
| 0.483112
|
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
|
C(C[C@@H](C(=O)O)N)CN
| 0.03
| 7.522879
|
NCCC[C@H](N)C(=O)O
| 0.65187
|
MGHHHHHHHHHHSSGHIDDDDKHMAAAGGSEGGSGASSAPAQSAISGSLIERINNKGTVTVGTEGTYAPFTYHDKDGKLTGYDVEVTRAVAEKLGVKVEFKETQWDSMMAGLKAGRFDVVANQVGLTSPERQATFDKSEPYSWSGAVLVAHNDSNIKSIADIKGVKTAQSLTSNYGEKAKAAGAQLVPVDGLAQSLTLIEQKRADATLNDELAVLDYLKKNPNAGVKIVWSAPADEKVGSGLIVNKGNDEAVAKFSTAINELKADGTLKKLGEQFFGKDISVQ
|
C([C@@H](C(=O)O)N)S
| 0.021
| 7.677781
|
N[C@@H](CS)C(=O)O
| 0.751175
|
MGHHHHHHHHHHSSGHIDDDDKHMVGLTAAGGGSGDAQSSQSSGAATVAAIKEKGVIRIGVFGDKPPFGYVDANGKNQGFDVEIAKDLAKDLLGSPDKVEFVLTEAANRVEYVRSGKVDLILANFTQTPERAEAVDFADPYMKVALGVVSPKNKPITDMAQLKDQTLLVNKGTTADAFFTKSHPEVKLLKFDQNTETFDALKDGRGVALAHDNALLWAWAKENPNFEVAIGNLGPAEFIAPAVQKGNADLLNWVNGEIAAMKKDGRLKAAYEKTLLPVYGEKVKPEALLAE
|
C([C@@H](C(=O)O)N)S
| 0.021
| 7.677781
|
N[C@@H](CS)C(=O)O
| 0.751175
|
XMNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKSVTEFNGDTITNTMTLGDIVYKRVSKRI
|
CCCCCCCCC=C/CCCCCCCC(=O)O
| 2
| 5.69897
|
CCCCCCCCC=CCCCCCCCC(=O)O
| -0.517399
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.000003
| 11.585027
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 3.256028
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.505
| 6.296709
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| -0.134201
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00082
| 9.086186
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.654074
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0026
| 8.585027
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.332791
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0003
| 9.522879
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.934028
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00079
| 9.102373
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.664451
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0024
| 8.619789
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.355076
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.746
| 6.127261
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| -0.242831
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0032
| 8.49485
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.274981
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
| 0.00474
| 8.324222
|
C=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C
| 1.165594
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCC(=O)O
| 166.666672
| 3.778151
|
CCCCCCCCCC(=O)O
| -1.748795
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCCCC(=O)O
| 1.285347
| 5.89098
|
CCCCCCCCCCCCCC(=O)O
| -0.394306
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCCCCC(=O)O
| 0.064
| 7.19382
|
CCCCCCCCCCCCCCC(=O)O
| 0.440918
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCC(=O)O
| 5.813953
| 5.235528
|
CCCCCCCCCCCC(=O)O
| -0.814502
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCC(=O)O
| 4.032258
| 5.394452
|
CCCCCCCCCCCC(=O)O
| -0.712619
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCOc1ccc(cc1)OCCCN2CCOCC2
| 333.333344
| 3.477121
|
CCCCOc1ccc(OCCCN2CCOCC2)cc1
| -1.941779
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCCC(=O)O
| 0.064
| 7.19382
|
CCCCCCCCCCCCC(=O)O
| 0.440918
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCCCCCCCCCCCCCC(=O)O
| 0.064
| 7.19382
|
CCCCCCCCCCCCCCCCC(=O)O
| 0.440918
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCNc1ccc(cc1)C(=O)OCCN(C)C
| 1,129.943481
| 2.946943
|
CCCCNc1ccc(C(=O)OCCN(C)C)cc1
| -2.281665
|
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
|
CCCCOc1ccc(cc1)OCCCN2CCOCC2
| 48.076923
| 4.318063
|
CCCCOc1ccc(OCCCN2CCOCC2)cc1
| -1.402669
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl
| 0.003
| 8.522879
|
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
| 1.292949
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1CCl)O)Oc2ccc(cc2Cl)Cl
| 0.85
| 6.070581
|
Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
| -0.279167
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1C=O)O)Oc2ccc(cc2Cl)Cl
| 0.52
| 6.283997
|
O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
| -0.142351
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
| 0.0032
| 8.49485
|
Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
| 1.274981
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O
| 0.49
| 6.309804
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| -0.125806
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl
| 4.6
| 5.337242
|
O=C(O)COc1nc(Cl)c(Cl)cc1Cl
| -0.749295
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1c(c(nc(c1Cl)Cl)O)Cl
| 3.34
| 5.476254
|
Oc1nc(Cl)c(Cl)cc1Cl
| -0.660178
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O
| 0.0062
| 8.207608
|
Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F
| 1.090836
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
| 1.2
| 5.920819
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| -0.375176
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl
| 0.0081
| 8.091515
|
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
| 1.016411
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1O)S(=O)(=O)c2ccc(cc2)O
| 52
| 4.283997
|
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
| -1.424508
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
| 4.1
| 5.387216
|
COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
| -0.717258
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
| 0.075
| 7.124939
|
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
| 0.396759
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
| 0.021
| 7.677781
|
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
| 0.751175
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
| 3.1
| 5.508638
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| -0.639417
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc2c(cccc2S(=O)(=O)O)c(c1)N
| 64
| 4.19382
|
Nc1cccc2c(S(=O)(=O)O)cccc12
| -1.482319
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
| 0.39
| 6.408936
|
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
| -0.062255
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
| 0.15
| 6.823909
|
O=C(O)c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
| 0.203776
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
| 3.19
| 5.496209
|
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
| -0.647385
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(c(c1)C(=O)O)Nc2ccccc2C(F)(F)F
| 0.078
| 7.107905
|
O=C(O)c1ccccc1Nc1ccccc1C(F)(F)F
| 0.38584
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
| 4.3
| 5.366531
|
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
| -0.730518
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O
| 0.26
| 6.585027
|
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
| 0.050633
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
| 0.2
| 6.69897
|
O=C(O)c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
| 0.12368
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
CC1=C(C(CCC1)(C)C)/C=C/C(=CC=CC(=CC(=O)O)C)/C
| 0.1
| 7
|
CC(C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C)=CC(=O)O
| 0.316664
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
| 0.02
| 7.69897
|
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
| 0.764759
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
| 2.29
| 5.640164
|
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
| -0.555098
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
| 0.03
| 7.522879
|
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
| 0.65187
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
| 0.056
| 7.251812
|
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
| 0.478095
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
| 1.3
| 5.886056
|
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
| -0.397462
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OOO)Cl
| 0.005
| 8.30103
|
O=C(O)c1ccccc1Nc1cc(Cl)c(OOO)c(Cl)c1
| 1.150727
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1(c(c(c(c(c1Br)Br)Br)Br)Br)O
| 0.0039
| 8.408936
|
Oc1c(Br)c(Br)c(Br)c(Br)c1Br
| 1.219903
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O
| 4.9
| 5.309804
|
O=C(O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
| -0.766885
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)Cl)O)O)O
| 0.62
| 6.207608
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(Cl)cc(O)c12
| -0.191322
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
| 2.1
| 5.677781
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| -0.530983
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
| 1.2
| 5.920819
|
CCS(=O)(=O)Nc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
| -0.375176
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1c(cc(c(c1Br)O)Br)Br
| 0.023
| 7.638272
|
Oc1c(Br)cc(Br)cc1Br
| 0.725847
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C
| 0.1
| 7
|
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
| 0.316664
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(cc1)C(=O)c2ccc3c4c2cccc4C(=O)N(C3=O)O
| 0.17
| 6.769551
|
O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(O)C2=O
| 0.168928
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O
| 1.4
| 5.853872
|
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
| -0.418095
|
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
|
c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O
| 0.1
| 7
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 0.316664
|
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQGSHHHHHH
|
C1C[C@H](NC1)C(=O)O
| 0.25
| 6.60206
|
O=C(O)[C@@H]1CCCN1
| 0.061553
|
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQGSHHHHHH
|
C(CC(=O)O)CN
| 2.4
| 5.619789
|
NCCCC(=O)O
| -0.56816
|
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQGSHHHHHH
|
C[C@@H](C(=O)O)N
| 0.6
| 6.221849
|
C[C@H](N)C(=O)O
| -0.182192
|
DPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC
|
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
| 0.0009
| 9.045757
|
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
| 1.628156
|
DPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC
|
COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O
| 4.2
| 5.376751
|
COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
| -0.723967
|
DPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC
|
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC
| 0.0069
| 8.161151
|
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
| 1.061053
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
| 0.18
| 6.744728
|
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
| 0.153014
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O
| 3.61
| 5.442493
|
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
| -0.681821
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O
| 54.610001
| 4.262728
|
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
| -1.438143
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
| 2.16
| 5.665546
|
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| -0.538826
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
c1c(c(nc(c1Cl)Cl)O)Cl
| 28.41
| 4.546529
|
Oc1nc(Cl)c(Cl)cc1Cl
| -1.256205
|
GAMAPTPTDKHGGSDTRCPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSSVHE
|
c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
| 10.2
| 4.9914
|
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
| -0.971007
|
GSHMASMSACGGSESSSDDKTITFWHNASAGEGRQYWENLAKSFEEANPGTKVEIQAIQNEDFAGKLQTAMQDPASGPDVFMSLGGAKTKEMIDAGQVMDLTDKISDTVKTDMKTTLSAATFDGKVYGVPVSVEPGGMWYSKDLFKKAGVSDVPATYEELLADAKKLKDSGTDAIALGAKDAWPAAHWYYWLVLRECSPEVYDKSVQDHDFSNACWVNAGKKLQELKDLKVFNDGFLTTTAQQGANSSAGLLANHKAAMELMGAWEPGVLKDLTPDQKPMADLGFFAFPEVAGGEGEPGALMGGVTYFCVNPKASQTSIDFVNYMGEKKNQEDYAKAFSTIPASEPARAVVTDESLKQVIEYLDKAPSMQLWMDTALGTNIGNALNAAVVNMLSGQGSPEDIVKAMQDAAQKG
|
O(C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O)C1C(O)C(O)C(OC2C(O)C(O)C(OC2)O)OC1
| 1.45
| 5.838632
|
OC1COC(OC2COC(OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
| -0.427865
|
GSHMASMSACGGSESSSDDKTITFWHNASAGEGRQYWENLAKSFEEANPGTKVEIQAIQNEDFAGKLQTAMQDPASGPDVFMSLGGAKTKEMIDAGQVMDLTDKISDTVKTDMKTTLSAATFDGKVYGVPVSVEPGGMWYSKDLFKKAGVSDVPATYEELLADAKKLKDSGTDAIALGAKDAWPAAHWYYWLVLRECSPEVYDKSVQDHDFSNACWVNAGKKLQELKDLKVFNDGFLTTTAQQGANSSAGLLANHKAAMELMGAWEPGVLKDLTPDQKPMADLGFFAFPEVAGGEGEPGALMGGVTYFCVNPKASQTSIDFVNYMGEKKNQEDYAKAFSTIPASEPARAVVTDESLKQVIEYLDKAPSMQLWMDTALGTNIGNALNAAVVNMLSGQGSPEDIVKAMQDAAQKG
|
O(C1C(O)C(OC2C(O)C(O)C(O)OC2)OCC1O)C1C(O)C(O)C(CO)O1
| 0.081
| 7.091515
|
OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O
| 0.375332
|
GSHMASMSACGGSESSSDDKTITFWHNASAGEGRQYWENLAKSFEEANPGTKVEIQAIQNEDFAGKLQTAMQDPASGPDVFMSLGGAKTKEMIDAGQVMDLTDKISDTVKTDMKTTLSAATFDGKVYGVPVSVEPGGMWYSKDLFKKAGVSDVPATYEELLADAKKLKDSGTDAIALGAKDAWPAAHWYYWLVLRECSPEVYDKSVQDHDFSNACWVNAGKKLQELKDLKVFNDGFLTTTAQQGANSSAGLLANHKAAMELMGAWEPGVLKDLTPDQKPMADLGFFAFPEVAGGEGEPGALMGGVTYFCVNPKASQTSIDFVNYMGEKKNQEDYAKAFSTIPASEPARAVVTDESLKQVIEYLDKAPSMQLWMDTALGTNIGNALNAAVVNMLSGQGSPEDIVKAMQDAAQKG
|
O(C1C(O)C(O)C(O)CO1)C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2)OC1
| 1.45
| 5.838632
|
OC1COC(OC2COC(OC3COC(O)C(O)C3O)C(O)C2O)C(O)C1O
| -0.427865
|
GSHMASMSACGGSESSSDDKTITFWHNASAGEGRQYWENLAKSFEEANPGTKVEIQAIQNEDFAGKLQTAMQDPASGPDVFMSLGGAKTKEMIDAGQVMDLTDKISDTVKTDMKTTLSAATFDGKVYGVPVSVEPGGMWYSKDLFKKAGVSDVPATYEELLADAKKLKDSGTDAIALGAKDAWPAAHWYYWLVLRECSPEVYDKSVQDHDFSNACWVNAGKKLQELKDLKVFNDGFLTTTAQQGANSSAGLLANHKAAMELMGAWEPGVLKDLTPDQKPMADLGFFAFPEVAGGEGEPGALMGGVTYFCVNPKASQTSIDFVNYMGEKKNQEDYAKAFSTIPASEPARAVVTDESLKQVIEYLDKAPSMQLWMDTALGTNIGNALNAAVVNMLSGQGSPEDIVKAMQDAAQKG
|
O(C1C(O)C(OC2C(O)C(O)C(O)OC2)OCC1OC1C(O)C(O)C(O)CO1)C1C(O)C(O)C(CO)O1
| 0.0708
| 7.149967
|
OCC1OC(OC2C(OC3OCC(O)C(O)C3O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O
| 0.412804
|
SPSGSTIEAGIAYPISTGFDPLTSSGASSMAANLHIFEGLVDLHPVTRQPYLALAAKEPEQKDDLTYYISLREGAMFHDGSPVTTEDVVYSFERVLDPAKASLFAQFIPFIASVTALDDNVVEFKLKYPFALFKERLTIIKIVPKHIVEAGQSAFDAKPIGSGPYKFVSATKDDRIVFEANTVYNGHYPAKVEKMTWFLLSDDAARVTAQESGRVQAIESVPYLDAERLKRKNNVESVQSFGLLFLMFNCEKAPFDNPKVRQALHYALDKQKLIDIVFLGNAKAATSYLQDTHPDYVKASSQYDYDKAKAEKLLAEAGITNLTFQLLATDHAWVKECAPLILESWNALSVVKVTLQHLQSGALYSAHVDKGAYEVVIAPGDPSVFGNDLDLLLSWWYRGDVWPKRRFRWANTAEYHEVQKLLDEAIKNPAGSKVAWQKAINIIAEQVPLYPIIHRKLPTAWNTKKLTDFQPLPTTGLSFLGVGRT
|
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
| 0.133
| 6.876148
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.237265
|
SPSGSTIEAGIAYPISTGFDPLTSSGASSMAANLHIFEGLVDLHPVTRQPYLALAAKEPEQKDDLTYYISLREGAMFHDGSPVTTEDVVYSFERVLDPAKASLFAQFIPFIASVTALDDNVVEFKLKYPFALFKERLTIIKIVPKHIVEAGQSAFDAKPIGSGPYKFVSATKDDRIVFEANTVYNGHYPAKVEKMTWFLLSDDAARVTAQESGRVQAIESVPYLDAERLKRKNNVESVQSFGLLFLMFNCEKAPFDNPKVRQALHYALDKQKLIDIVFLGNAKAATSYLQDTHPDYVKASSQYDYDKAKAEKLLAEAGITNLTFQLLATDHAWVKECAPLILESWNALSVVKVTLQHLQSGALYSAHVDKGAYEVVIAPGDPSVFGNDLDLLLSWWYRGDVWPKRRFRWANTAEYHEVQKLLDEAIKNPAGSKVAWQKAINIIAEQVPLYPIIHRKLPTAWNTKKLTDFQPLPTTGLSFLGVGRT
|
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
| 0.277
| 6.55752
|
O=C(CO)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.032999
|
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
| 0.002
| 8.69897
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
| 1.405838
|
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
|
CC(=C/C(=O)O)C=CC=C(/C)c1ccc2c(c1)C(CCC2(C)C)(C)C
| 0.006
| 8.221848
|
CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(=O)O
| 1.099965
|
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
| 0.25
| 6.60206
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
| 0.061553
|
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
|
Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)O
| 0.058
| 7.236572
|
CC(/C=C/c1c(C)cc(O)c(C)c1C)=C\C=C\C(C)=C\C(=O)O
| 0.468325
|
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
| 0.12
| 6.920819
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
| 0.265902
|
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRAGSGKSTLTKLIQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNISLANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRIAIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRLSTVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
| 2.1
| 5.677781
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@H]2O[C@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@H]3[N+](=O)[O-]
| -0.530983
|
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRAGSGKSTLTKLIQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNISLANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRIAIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRLSTVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 7.1
| 5.148742
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.870139
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O
| 0.027
| 7.568636
|
Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
| 0.681205
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N=CNC2=O
| 49.32
| 4.306977
|
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
| -1.409776
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O
| 0.17
| 6.769551
|
O=P1(O)OC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](O)[C@@H]2O1
| 0.168928
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O
| 0.41
| 6.387216
|
Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2n1
| -0.076179
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O
| 20.23
| 4.694004
|
Nc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)n1
| -1.161661
|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O
| 1.33
| 5.876148
|
O=c1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
| -0.403814
|
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.