Found 80 hits of ic50 data for polymerid = 50003200 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 |
|---|
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576171
(CHEMBL4875567)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576166
(CHEMBL4861143)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)NC(=O)CCCC(=O)N[C@@H]1CC[C@@]3(C)[C@@]([H])(C1)C[C@H](O)[C@@]1([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCNC(=O)CC[C@H]2C)[C@@]4(C)CC[C@]31[H] |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576165
(CHEMBL4875540)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NC(=O)CCCC(=O)N[C@@H]1CC[C@@]2(C)[C@]([H])(C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576162
(CHEMBL4849233)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576163
(CHEMBL4864019)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@]([H])(C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576164
(CHEMBL4869726)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OCc1cn(nn1)[C@@H]1CC[C@@]2(C)[C@]([H])(C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576168
(CHEMBL4855155)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576169
(CHEMBL4865557)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(=O)NCCS(O)(=O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576167
(CHEMBL4862057)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)n1cc(CC[C@@H](C)[C@@]2([H])CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)nn1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576162
(CHEMBL4849233)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576170
(CHEMBL4858170)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)OCc1cn(nn1)[C@@H]1CC[C@@]3(C)[C@]([H])(C[C@H](O)[C@@]4([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NCCNC(=O)CC[C@H]2C)[C@@]5(C)CC[C@]34[H])C1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576169
(CHEMBL4865557)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(=O)NCCS(O)(=O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 20 % FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576165
(CHEMBL4875540)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NC(=O)CCCC(=O)N[C@@H]1CC[C@@]2(C)[C@]([H])(C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50556959
(CHEMBL4781848)Show SMILES [H][C@]1(O[C@H](C[C@H]1C)Sc1cccc(OCc2ccccc2)c1)[C@]1([H])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)C(=O)[C@H](CC)NC1=O)C(C)C |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells incubated for 2 hrs followed by substrate addition and measured for ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01484
BindingDB Entry DOI: 10.7270/Q2F76H7P |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576169
(CHEMBL4865557)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(=O)NCCS(O)(=O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 50 % FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576168
(CHEMBL4855155)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 20 % FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576168
(CHEMBL4855155)Show SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)n1cc(CO[C@@H]3CC[C@@]4(C)[C@@]([H])(C3)C[C@H](O)[C@@]3([H])[C@]5([H])CC[C@]([H])([C@H](C)CCC(=O)NC(CNC(=O)CC[C@H]2C)C(O)=O)[C@@]5(C)CC[C@]43[H])nn1 |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 167 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 50 % FBS |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157077
(CHEMBL184982 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C29H45N3O5/c1-17(4-7-25(35)30-15-26(36)37)20-5-6-21-27-22(8-9-28(20,21)2)29(3)14-18-16-32(10-11-33)31-23(18)12-19(29)13-24(27)34/h16-17,19-22,24,27,33-34H,4-15H2,1-3H3,(H,30,35)(H,36,37)/t17-,19?,20?,21?,22?,24-,27?,28-,29+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157075
(2-[(4R)-4-[(2S,18R)-6-{2-[(6,7-dimethoxy-1,2,3,4-t...)Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)OCCn1cc2C[C@@]3(C)C(CCC4C5CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]5(C)CCC34)Cc2n1 Show InChI InChI=1S/C41H58N4O7/c1-25(6-11-37(46)42-22-38(47)48)31-9-10-32-30-8-7-29-20-34-28(21-41(29,3)33(30)12-14-40(31,32)2)24-45(43-34)16-17-52-39(49)44-15-13-26-18-35(50-4)36(51-5)19-27(26)23-44/h18-19,24-25,29-33H,6-17,20-23H2,1-5H3,(H,42,46)(H,47,48)/t25-,29?,30?,31?,32?,33?,40-,41+/m1/s1 | PDB
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XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157072
(CHEMBL367757 | {(R)-4-[(10aS,12aR)-8-(3-Hydroxy-be...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C34H47N3O4/c1-21(7-12-31(39)35-18-32(40)41)27-10-11-28-26-9-8-24-16-30-23(17-34(24,3)29(26)13-14-33(27,28)2)20-37(36-30)19-22-5-4-6-25(38)15-22/h4-6,15,20-21,24,26-29,38H,7-14,16-19H2,1-3H3,(H,35,39)(H,40,41)/t21-,24?,26?,27?,28?,29?,33-,34+/m1/s1 | PDB
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XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157074
(CHEMBL182671 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C34H47N3O5/c1-20(7-10-30(40)35-17-31(41)42)25-8-9-26-32-27(11-12-33(25,26)2)34(3)16-22-19-37(18-21-5-4-6-24(38)13-21)36-28(22)14-23(34)15-29(32)39/h4-6,13,19-20,23,25-27,29,32,38-39H,7-12,14-18H2,1-3H3,(H,35,40)(H,41,42)/t20-,23?,25?,26?,27?,29-,32?,33-,34+/m1/s1 | PDB
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XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157079
(CHEMBL182301 | [(R)-4-((4R,10aS,12aR)-4-Hydroxy-10...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C27H41N3O4/c1-15(4-7-23(32)28-14-24(33)34)18-5-6-19-25-20(8-9-26(18,19)2)27(3)12-16-13-29-30-21(16)10-17(27)11-22(25)31/h13,15,17-20,22,25,31H,4-12,14H2,1-3H3,(H,28,32)(H,29,30)(H,33,34)/t15-,17?,18?,19?,20?,22-,25?,26-,27+/m1/s1 | PDB
Reactome pathway
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XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157076
(CHEMBL185033 | {(R)-4-[(10aS,12aR)-8-(2-Hydroxy-et...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C29H45N3O4/c1-18(4-9-26(34)30-16-27(35)36)22-7-8-23-21-6-5-20-14-25-19(17-32(31-25)12-13-33)15-29(20,3)24(21)10-11-28(22,23)2/h17-18,20-24,33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t18-,20?,21?,22?,23?,24?,28-,29+/m1/s1 | PDB
Reactome pathway
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50009073
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50113317
(Bis[4-Amino-5-hydroxy-6-(2-methoxy-phenylazo)-naph...)Show SMILES COc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(OC)c1 |w:9.10,34.36| Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50103596
((E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)-phen...)Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1 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)/b21-20+ | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157078
(CHEMBL185179 | [(R)-4-((10aS,12aR)-10a,12a-Dimethy...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C Show InChI InChI=1S/C27H41N3O3/c1-16(4-9-24(31)28-15-25(32)33)20-7-8-21-19-6-5-18-12-23-17(14-29-30-23)13-27(18,3)22(19)10-11-26(20,21)2/h14,16,18-22H,4-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,18?,19?,20?,21?,22?,26-,27+/m1/s1 | PDB
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| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50386790
(CHEMBL1829174 | CHEMBL2047159 | TAK-875 | US119052...)Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1 |r| Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest Jiaotong University
Curated by ChEMBL
| Assay Description
Inhibition of NTCP in human hepatocytes |
Bioorg Med Chem Lett 29: (2019)
Article DOI: 10.1016/j.bmcl.2019.126623
BindingDB Entry DOI: 10.7270/Q2GM8BR6 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157080
(2-[(4R)-4-[(2S,12R,18R)-12-hydroxy-6-[(3-{[(2S)-2-...)Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc1cccc(Cn2cc3C[C@@]4(C)C(C[C@@H](O)C5C6CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]6(C)CCC45)Cc3n2)c1 Show InChI InChI=1S/C48H59N3O7/c1-28(9-16-43(53)49-25-44(54)55)38-14-15-39-45-40(17-18-47(38,39)3)48(4)24-34-27-51(50-41(34)22-35(48)23-42(45)52)26-30-7-6-8-37(19-30)58-46(56)29(2)31-10-11-33-21-36(57-5)13-12-32(33)20-31/h6-8,10-13,19-21,27-29,35,38-40,42,45,52H,9,14-18,22-26H2,1-5H3,(H,49,53)(H,54,55)/t28-,29+,35?,38?,39?,40?,42-,45?,47-,48+/m1/s1 | PDB
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| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM53721
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 | PDB
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| n/a | n/a | 3.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50601893
(DIHYDROBETULIN | Dihydrobetulin)Show SMILES [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)C |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50030474
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) | PDB
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| n/a | n/a | 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest Jiaotong University
Curated by ChEMBL
| Assay Description
Inhibition of HA-tagged human NTCP expressed in human U2OS cells assessed as reduction in [14C]taurocholate uptake preincubated for 10 mins followed ... |
Bioorg Med Chem Lett 29: (2019)
Article DOI: 10.1016/j.bmcl.2019.126623
BindingDB Entry DOI: 10.7270/Q2GM8BR6 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50375594
(TAUROCHOLATE)Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |r| Show InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 | PDB
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| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM25761
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50601888
(Betulin-3-Caffeate | Betulin-3Beta-Caffeate | CHEM...)Show SMILES [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccc(O)c(O)c4)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50246936
((-)-(S)-Propranolol | 1-(ISOPROPYLAMINO)-3-(1-NAPH...)Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 | PDB
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| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50601891
(CHEMBL5184124)Show SMILES O[C@@H]([C@H]([C@H](Nc1ccccn1)c1ccccc1)c1ccccn1)c1ccc(cc1)[C@@H](O)[C@H]([C@H](Nc1ccccn1)c1ccccc1)c1ccccn1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50009073
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50009073
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) | PDB
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Southwest Jiaotong University
Curated by ChEMBL
| Assay Description
Inhibition of HA-tagged human NTCP expressed in human U2OS cells assessed as reduction in [14C]taurocholate uptake preincubated for 10 mins followed ... |
Bioorg Med Chem Lett 29: (2019)
Article DOI: 10.1016/j.bmcl.2019.126623
BindingDB Entry DOI: 10.7270/Q2GM8BR6 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM18862
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM18862
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) | PDB
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| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest Jiaotong University
Curated by ChEMBL
| Assay Description
Inhibition of HA-tagged human NTCP expressed in human U2OS cells assessed as reduction in [14C]taurocholate uptake preincubated for 10 mins followed ... |
Bioorg Med Chem Lett 29: (2019)
Article DOI: 10.1016/j.bmcl.2019.126623
BindingDB Entry DOI: 10.7270/Q2GM8BR6 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50113317
(Bis[4-Amino-5-hydroxy-6-(2-methoxy-phenylazo)-naph...)Show SMILES COc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(OC)c1 |w:9.10,34.36| Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54) | PDB
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| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(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 | 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells |
J Pharmacol Exp Ther 291: 1204-9 (1999)
BindingDB Entry DOI: 10.7270/Q2NS0W06 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50601887
(CHEMBL5195524)Show SMILES [H][C@]12[C@@H](CC[C@]1(COC(C)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=C)CO |r| | PDB
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| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50576165
(CHEMBL4875540)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NC(=O)CCCC(=O)N[C@@H]1CC[C@@]2(C)[C@]([H])(C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C1)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r| | PDB
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| n/a | n/a | 8.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NTCP residues (157 to 165) replaced with monkey NTCP -mediated [3H]-TCA uptake expressed in human HepG2 cells |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00078
BindingDB Entry DOI: 10.7270/Q27948HF |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50157081
(CHEMBL179911 | {(R)-4-[(4R,10aS,12S,12aR)-4,12-Dih...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3C[C@H](O)[C@]12C Show InChI InChI=1S/C34H47N3O6/c1-19(7-10-30(41)35-16-31(42)43)24-8-9-25-32-26(14-29(40)34(24,25)3)33(2)15-21-18-37(17-20-5-4-6-23(38)11-20)36-27(21)12-22(33)13-28(32)39/h4-6,11,18-19,22,24-26,28-29,32,38-40H,7-10,12-17H2,1-3H3,(H,35,41)(H,42,43)/t19-,22?,24?,25?,26?,28-,29+,32?,33+,34-/m1/s1 | PDB
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| n/a | n/a | 8.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
XenoPort Inc.
Curated by ChEMBL
| Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells |
Bioorg Med Chem Lett 15: 85-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50601880
(CHEMBL5187690)Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@]2([H])CCC2=C\C(CC[C@]12C)=N/OCC(=O)N[C@@H](C(C)O)C(O)=O |r,t:20| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50103596
((E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)-phen...)Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1 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)/b21-20+ | PDB
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| n/a | n/a | 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest Jiaotong University
Curated by ChEMBL
| Assay Description
Inhibition of HA-tagged human NTCP expressed in human U2OS cells assessed as reduction in [14C]taurocholate uptake preincubated for 10 mins followed ... |
Bioorg Med Chem Lett 29: (2019)
Article DOI: 10.1016/j.bmcl.2019.126623
BindingDB Entry DOI: 10.7270/Q2GM8BR6 |
More data for this
Ligand-Target Pair | |
Sodium/bile acid cotransporter
(Homo sapiens (Human)) | BDBM50103596
((E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)-phen...)Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1 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)/b21-20+ | PDB
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| n/a | n/a | 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01097
BindingDB Entry DOI: 10.7270/Q2X352HG |
More data for this
Ligand-Target Pair | |
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