Found 185 hits of ic50 for UniProtKB: Q9Y6L6 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50390979
(BROMOSULFOPHTHALEIN)Show SMILES Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)c(c1)S([O-])(=O)=O Show InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Deutsches Krebsforschungszentrum
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells |
Naunyn Schmiedebergs Arch Pharmacol 368: 415-20 (2003)
Article DOI: 10.1007/s00210-003-0814-4
BindingDB Entry DOI: 10.7270/Q2571FVJ |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50458163
(CHEMBL4209316)Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00541
BindingDB Entry DOI: 10.7270/Q24171P7 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50586032
(CHEMBL5077187)Show SMILES Cc1nc(C)c(-c2ccc(OCCc3ccc(cc3)C#N)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02169
BindingDB Entry DOI: 10.7270/Q2PN99JP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442899
(CHEMBL1491099)Show SMILES COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2cc1OC Show InChI InChI=1S/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442896
(CHEMBL1328088)Show SMILES COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c(C)c1O Show InChI InChI=1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50581550
(AP-3152 FREE ACID | BMS-986020 | Bms-986020)Show SMILES C[C@@H](OC(=O)Nc1c(C)noc1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01256
BindingDB Entry DOI: 10.7270/Q2PZ5DP9 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50339127
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1 | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using [3H]estradiol-17beta-glucuronide substrate |
J Med Chem 57: 8503-16 (2014)
Article DOI: 10.1021/jm500862r
BindingDB Entry DOI: 10.7270/Q2HM5B1Z |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50391000
(CB-01-11 | RIFAMYCIN)Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25| Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 | PDB
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Pfizer Inc.
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells |
Drug Metab Dispos 33: 537-46 (2005)
Article DOI: 10.1124/dmd.104.002477
BindingDB Entry DOI: 10.7270/Q2SB4712 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442865
(Sarsasapogenin)Show SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 |r| Show InChI InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50001839
(CHEMBL428647 | PACLITAXEL | taxol)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)| Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 | PDB
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| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£tsmedizin G£ttingen
Curated by ChEMBL
| Assay Description
Inhibition of human OATP1B1-mediated [3H]estrone 3-sulfate at after 5 mins by Dixon plot method |
Eur J Med Chem 92: 723-31 (2015)
Article DOI: 10.1016/j.ejmech.2015.01.011
BindingDB Entry DOI: 10.7270/Q2PV6N3X |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM82258
(CAS_114798-26-4 | Losartan | NSC_3961)Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50370232
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35| Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50380880
(CHEMBL2018969)Show SMILES COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12 Show InChI InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at OATP1B1 (unknown origin) by [35S]GTPgammaS binding assay |
J Med Chem 56: 1946-60 (2013)
Article DOI: 10.1021/jm301572h
BindingDB Entry DOI: 10.7270/Q26W9F07 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM172715
(US9090657, DEBIO-025, 2)Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+ | PDB
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| n/a | n/a | 450 | n/a | n/a | n/a | n/a | 7.3 | 37 |
NEUROVIVE PHARMACEUTICAL AB
US Patent
| Assay Description
To assess the inhibition of the OAT1B1 and OAT1B3 uptake transporters, an in vitro uptake transporter assay from Solvo Biotechnology Inc. was used. U... |
US Patent US9090657 (2015)
BindingDB Entry DOI: 10.7270/Q22Z148H |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM79589
(LASALOCID A SODIUM | MLS001304052 | SMR000538906 |...)Show SMILES [Na+].[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C([O-])=O Show InChI InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50233538
(18beta-glycyrrhetic acid | 3beta-hydroxy-11-oxoole...)Show SMILES CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O |r,t:19| Show InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50097125
(2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl...)Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 |w:10.10| Show InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) | PDB
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Uppsala University
Curated by ChEMBL
| Assay Description
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting |
J Med Chem 55: 4740-63 (2012)
Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | 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 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50581556
(CHEMBL5085260)Show SMILES CN(C1CCCC1)C(=O)OCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@@H](C2)C(O)=O)cc1 |r| | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01256
BindingDB Entry DOI: 10.7270/Q2PZ5DP9 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM22319
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM54988
(BETA CAROTENE | MLS001066383 | SMR000112037 | beta...)Show SMILES C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C |c:9,32| Show InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442889
(CHEMBL3039300)Show SMILES CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC22OC3(C)O[C@]11[C@]4(C)[C@@H](CC(=O)OC)C5(C)CC4(O)[C@](O)(C5OC(=O)C4(C)OC4C)[C@@H](OC(C)=O)[C@]21O3)c1ccoc1 |r| Show InChI InChI=1S/C41H52O17/c1-11-19(2)28(45)52-24-15-33(6)27(22-12-13-50-17-22)53-26(44)16-38(33)41-30(51-21(4)42)39(48)29(54-31(46)34(7)20(3)55-34)32(5)18-37(39,47)35(8,23(32)14-25(43)49-10)40(24,41)57-36(9,56-38)58-41/h12-13,17,19-20,23-24,27,29-30,47-48H,11,14-16,18H2,1-10H3/t19?,20?,23-,24+,27-,29?,30+,32?,33-,34?,35+,36?,37?,38?,39-,40-,41-/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50005106
(BRL-1702 | CHEBI:52019 | DICLOXACILLIN SODIUM | Dy...)Show SMILES O.[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O |r,wU:12.12,wD:8.31,3.0,(6.98,-14.68,;16.02,-15.01,;11.59,-9.06,;11.6,-10.6,;13.07,-10.12,;13.98,-11.39,;15.12,-10.34,;15.12,-12.4,;13.07,-12.62,;11.6,-12.13,;10.06,-12.13,;9,-13.24,;10.06,-10.6,;8.75,-9.85,;7.4,-10.58,;7.39,-12.12,;6.06,-9.82,;4.82,-10.74,;4.81,-12.26,;3.59,-9.8,;4.05,-8.34,;5.61,-8.35,;6.37,-7.01,;7.92,-7.01,;8.7,-8.35,;8.67,-5.69,;7.91,-4.36,;6.37,-4.35,;5.61,-5.69,;4.06,-5.66,;13.11,-14.17,;14.47,-14.9,;11.8,-14.97,)| Show InChI InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50553286
(CHEMBL4794465)Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(Cl)c2)nc2[C@@H](CCc12)c1ccccc1 |r| | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00541
BindingDB Entry DOI: 10.7270/Q24171P7 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442903
(CHEMBL3039411)Show SMILES COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)C2C(C(=O)C(C)C)C(=O)O[C@@H](c3ccoc3)[C@]2(C)C(OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]14C |r,TLB:21:20:59.5:8,13:11:59:20.14.15,15:20:59.5:8,THB:12:11:59:20.14.15,57:59:20.22:8,23:22:59.5:8,4:5:20.22:8,60:59:20.22:8| Show InChI InChI=1S/C43H54O18/c1-18(2)27(48)26-28-37(9,29(57-33(26)50)23-13-14-53-16-23)30(54-20(5)44)31(55-21(6)45)43-38(10)24(15-25(47)52-12)36(8)17-40(38)41(51,34(36)58-32(49)19(3)4)35(56-22(7)46)42(28,43)60-39(11,59-40)61-43/h13-14,16,18-19,24,26,28-31,34-35,51H,15,17H2,1-12H3/t24-,26?,28?,29-,30?,31+,34?,35+,36?,37+,38+,39?,40?,41-,42+,43-/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50088504
(A-84538 | ABBOTT-84538 | CHEBI:45409 | Norvir | Ri...)Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 | PDB
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50022815
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50022815
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | PDB
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50318907
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)Show SMILES CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50294526
(CHEMBL551842 | cid_73157 | lobaric acid)Show SMILES CCCCCc1c2Oc3cc(OC)cc(C(=O)CCCC)c3C(=O)Oc2cc(O)c1C(O)=O Show InChI InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50022815
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) mediated [3H]-estrone sulfate uptake expressed in human HepG2 cells |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01484
BindingDB Entry DOI: 10.7270/Q2F76H7P |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442888
(CHEMBL3039293)Show SMILES CO[C@@H]1C(OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(=O)\C(C2[C@]23OC4(C)O[C@]12[C@]1(C)[C@@H](CC(=O)OC)C2(C)CC1(O4)[C@](OC)(C2OC(C)=O)[C@H]3OC)=C(/OC)C(C)C)c1ccoc1 |r,TLB:41:40:24.26:34,21:20:24:37.18.45,THB:23:24:37.40:34,19:20:24:37.18.45,38:37:24.26:34,25:24:37.40:34,45:37:24.26:34,27:26:37.40:34| Show InChI InChI=1S/C43H58O16/c1-20(2)27(49-11)26-28-37(7,29(55-33(26)47)23-15-16-53-18-23)30(56-32(46)21(3)4)31(50-12)43-38(8)24(17-25(45)48-10)36(6)19-40(38)42(52-14,34(36)54-22(5)44)35(51-13)41(28,43)58-39(9,57-40)59-43/h15-16,18,20-21,24,28-31,34-35H,17,19H2,1-14H3/b27-26-/t24-,28?,29-,30?,31+,34?,35-,36?,37+,38+,39?,40?,41+,42-,43-/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | 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 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50339127
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1 | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry |
J Med Chem 57: 8503-16 (2014)
Article DOI: 10.1021/jm500862r
BindingDB Entry DOI: 10.7270/Q2HM5B1Z |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442898
(CHEMBL3138689)Show SMILES [H][C@@]12CC[C@]3(C)[C@H](OC(=O)C=C3[C@@]1(C)[C@@H](C[C@]1([H])C(C)(C)[C@@H](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1 |r,c:10| Show InChI InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21+,23+,24+,26+,28-,29-,30-/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442868
(Atorvastatin | Atorvastatin Calcium)Show SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.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/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM38549
(2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino...)Show SMILES OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O Show InChI InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM172718
(US11802108, Compound CSA | US9090657, Cyclosporine...)Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+ | PDB
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NEUROVIVE PHARMACEUTICAL AB
US Patent
| Assay Description
To assess the inhibition of the OAT1B1 and OAT1B3 uptake transporters, an in vitro uptake transporter assay from Solvo Biotechnology Inc. was used. U... |
US Patent US9090657 (2015)
BindingDB Entry DOI: 10.7270/Q22Z148H |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | 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 | PDB
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Pfizer Inc.
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells |
Drug Metab Dispos 33: 537-46 (2005)
Article DOI: 10.1124/dmd.104.002477
BindingDB Entry DOI: 10.7270/Q2SB4712 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442883
(CHEMBL3138678)Show SMILES [H][C@]12O[C@@]11[C@@](C)(C[C@@H](OC(C)=O)[C@]3([H])[C@@]4(C)[C@H](C[C@@H](OC(C)=O)C(C)(C)[C@]4([H])C[C@@H](OC(C)=O)[C@@]13C)OC(C)=O)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C34H44O12/c1-16(35)41-21-14-31(7)27(20-10-11-40-15-20)45-29(39)28-34(31,46-28)33(9)25(44-19(4)38)12-22-30(5,6)23(42-17(2)36)13-24(43-18(3)37)32(22,8)26(21)33/h10-11,15,21-28H,12-14H2,1-9H3/t21-,22+,23-,24+,25-,26-,27+,28-,31+,32-,33-,34-/m1/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442872
(CHEMBL3138660)Show SMILES [H][C@]12C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@H](OC(=O)C[C@]3(O2)C1=C)c1ccoc1 |r,TLB:18:17:32:23.22.21,THB:11:17:32:23.22.21,2:1:32:23.22.21| Show InChI InChI=1S/C29H38O8/c1-16-19-8-10-27(5)25(18-9-11-34-15-18)36-24(32)14-29(16,27)37-22-13-21(35-17(2)30)26(3,4)20(28(19,22)6)12-23(31)33-7/h9,11,15,19-22,25H,1,8,10,12-14H2,2-7H3/t19-,20-,21-,22-,25-,27-,28+,29-/m0/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442892
(Benicar | CS-866 | OLMESARTAN MEDOXOMIL)Show SMILES CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O Show InChI InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50442902
(CHEMBL3138712)Show SMILES [H][C@]12O[C@@]11[C@](C)(CC[C@]3([H])[C@@]4(C)[C@H](C[C@@H](OC(C)=O)C(C)(C)[C@]4([H])C[C@@H](O)[C@]13C)OC(C)=O)[C@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,27-,28-,29-,30-/m1/s1 | PDB
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KU Leuven
Curated by ChEMBL
| Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells |
Mol Pharmacol 83: 1257-67 (2013)
Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM138252
(US8871738, 35)Show SMILES COc1ccc(cc1-c1cnc(nc1[C@@H]1CC[C@H]2[C@H](OC(=O)N12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(C)C)-c1ccc(cc1C)C(O)=O |r| Show InChI InChI=1S/C35H30F6N4O5/c1-17-11-19(31(46)47)5-7-23(17)18-6-10-28(49-4)24(14-18)25-16-42-32(44(2)3)43-29(25)26-8-9-27-30(50-33(48)45(26)27)20-12-21(34(36,37)38)15-22(13-20)35(39,40)41/h5-7,10-16,26-27,30H,8-9H2,1-4H3,(H,46,47)/t26-,27-,30+/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00959
BindingDB Entry DOI: 10.7270/Q27M0CSV |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50485551
(Antamanide)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O)C(C)C Show InChI InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)/t41-,46+,47-,48+,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
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Deutsches Krebsforschungszentrum
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells |
Naunyn Schmiedebergs Arch Pharmacol 368: 415-20 (2003)
Article DOI: 10.1007/s00210-003-0814-4
BindingDB Entry DOI: 10.7270/Q2571FVJ |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM138290
(US8871738, 73)Show SMILES COc1ncc(cc1-c1ncc(cc1[C@@H]1CC[C@H]2[C@H](OC(=O)N12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r| Show InChI InChI=1S/C34H24F9N3O5/c1-15-7-16(30(47)48)3-4-22(15)18-10-24(29(50-2)45-13-18)27-23(12-21(14-44-27)34(41,42)43)25-5-6-26-28(51-31(49)46(25)26)17-8-19(32(35,36)37)11-20(9-17)33(38,39)40/h3-4,7-14,25-26,28H,5-6H2,1-2H3,(H,47,48)/t25-,26-,28+/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00959
BindingDB Entry DOI: 10.7270/Q27M0CSV |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM138278
(US8871738, 61)Show SMILES COc1ccc(cc1-c1c(C)cc(cc1[C@@H]1CC[C@H]2[C@H](OC(=O)N12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r,wU:18.26,19.27,wD:15.16,(-2.67,8.32,;-2.67,6.78,;-1.33,6.01,;,6.78,;1.33,6.01,;1.33,4.47,;,3.7,;-1.33,4.47,;-2.67,3.7,;-4,4.47,;-4,6.01,;-5.33,3.7,;-5.33,2.16,;-4,1.39,;-2.67,2.16,;-1.33,1.39,;.13,1.87,;1.04,.62,;.13,-.62,;.13,-2.16,;-1.33,-2.64,;-2.24,-1.39,;-3.78,-1.39,;-1.33,-.15,;1.46,-2.93,;2.8,-2.16,;4.13,-2.93,;4.13,-4.47,;2.8,-5.24,;1.46,-4.47,;2.8,-6.78,;1.46,-7.55,;4.13,-7.55,;2.8,-8.32,;5.47,-2.16,;6.8,-2.93,;5.47,-.62,;6.8,-1.39,;-6.67,1.39,;-8,2.16,;-6.67,-.15,;-8,.62,;2.67,3.7,;2.67,2.16,;4,1.39,;5.33,2.16,;5.33,3.7,;4,4.47,;4,6.01,;6.67,1.39,;8,2.16,;6.67,-.15,)| Show InChI InChI=1S/C37H28F9NO5/c1-17-10-20(33(48)49)4-6-25(17)19-5-9-30(51-3)27(14-19)31-18(2)11-22(35(38,39)40)16-26(31)28-7-8-29-32(52-34(50)47(28)29)21-12-23(36(41,42)43)15-24(13-21)37(44,45)46/h4-6,9-16,28-29,32H,7-8H2,1-3H3,(H,48,49)/t28-,29-,32+/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00959
BindingDB Entry DOI: 10.7270/Q27M0CSV |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM138224
(US8871738, 62 | US8871738, 7)Show SMILES COc1cc(F)c(cc1-c1ccc(cc1[C@@H]1CC[C@H]2[C@H](OC(=O)N12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r| Show InChI InChI=1S/C36H25F10NO5/c1-16-9-17(32(48)49)3-5-22(16)24-14-26(30(51-2)15-27(24)37)23-6-4-19(34(38,39)40)13-25(23)28-7-8-29-31(52-33(50)47(28)29)18-10-20(35(41,42)43)12-21(11-18)36(44,45)46/h3-6,9-15,28-29,31H,7-8H2,1-2H3,(H,48,49)/t28-,29-,31+/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00959
BindingDB Entry DOI: 10.7270/Q27M0CSV |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50088504
(A-84538 | ABBOTT-84538 | CHEBI:45409 | Norvir | Ri...)Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using pitavastatin substrate |
Drug Metab Dispos 40: 1641-8 (2012)
Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1 |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human)) | BDBM50578782
(CHEMBL4864513)Show SMILES [H][C@@]12CC[C@H](N1C(=O)O[C@@H]2c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(ccc1-c1cc(ccc1OC)-c1c(C)cc(cc1C)C(O)=O)C(F)(F)F |r| | PDB
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TBA
| Assay Description
Inhibition of OATP1B1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00959
BindingDB Entry DOI: 10.7270/Q27M0CSV |
More data for this
Ligand-Target Pair | |
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