Found 21 hits Enz. Inhib. hit(s) with all data for entry = 5503 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Bile salt export pump
(Rattus norvegicus) | BDBM22164
((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 |r| Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 | KEGG
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| 7.57E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM50011032
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1 Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM18376
((3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)...)Show SMILES COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C |r| Show InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM18376
((3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)...)Show SMILES COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C |r| Show InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM86704
(CAS_93957-54-1 | Fluvastatin | cid_446155)Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12 |r| Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM86704
(CAS_93957-54-1 | Fluvastatin | cid_446155)Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12 |r| Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM86707
(CAS_147511-69-1 | Pitavastatin)Show SMILES O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O |r| Show InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM86707
(CAS_147511-69-1 | Pitavastatin)Show SMILES O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O |r| Show InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM86705
(CAS_141750-63-2 | Pitavastatin lactone)Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1 |r| Show InChI InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19-/m1/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM86705
(CAS_141750-63-2 | Pitavastatin lactone)Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1 |r| Show InChI InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM20688
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)Show SMILES [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC |r,c:6,9| Show InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM20688
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)Show SMILES [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC |r,c:6,9| Show InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM86706
(Pravastatin lactone)Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11| Show InChI InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM86706
(Pravastatin lactone)Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11| Show InChI InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM18372
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM18372
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM18375
((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...)Show SMILES [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC |r,c:6,9| Show InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM18375
((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...)Show SMILES [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC |r,c:6,9| Show InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50139181
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:14,t:12| Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | PDB
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Rattus norvegicus) | BDBM50139181
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:14,t:12| Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | KEGG
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University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50011032
(5-(4-Fluoro-phenyl)-1-[2-(4-hydroxy-6-oxo-tetrahyd...)Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1 Show InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1 | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tokyo
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 876-82 (2005)
Article DOI: 10.1124/jpet.105.084830
BindingDB Entry DOI: 10.7270/Q23X8573 |
More data for this
Ligand-Target Pair | |
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