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.