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BDBM50172649 1-{5-[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)-phenoxy]-pentyl}-4-aza-1-azonia-bicyclo[2.2.2]octane::CHEMBL364676

SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C

InChI Key: InChIKey=DTJHOWZUJHCGHF-LQFQNGICSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50172649   
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))		BDBM50172649
PNG
(1-{5-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1
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PubMed
n/an/a 0.5n/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