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BDBM50172681 (Carboxymethyl-{4-[4-((4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-5-yl)-phenoxymethyl]-benzyl}-amino)-acetic acid::CHEMBL193847

SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(CN(CC(O)=O)CC(O)=O)cc2)cc1)N(C)C

InChI Key: InChIKey=SHYDCNJXLFKJLE-FZNHDDJXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50172681   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172681
PNG
((Carboxymethyl-{4-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(CN(CC(O)=O)CC(O)=O)cc2)cc1)N(C)C
Show InChI InChI=1S/C38H50N2O8S/c1-5-7-19-38(20-8-6-2)26-49(46,47)33-18-15-30(39(3)4)21-32(33)36(37(38)45)29-13-16-31(17-14-29)48-25-28-11-9-27(10-12-28)22-40(23-34(41)42)24-35(43)44/h9-18,21,36-37,45H,5-8,19-20,22-26H2,1-4H3,(H,41,42)(H,43,44)/t36-,37-/m1/s1
KEGG

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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair