BDBM50172698 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]-pentanoic acid::CHEMBL372088

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

InChI Key: InChIKey=PNEYGNFPXALCRP-LOYHVIPDSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50172698   

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
Ileal bile acid transporter/bile acid cotransporter (Homo sapiens (Human))	BDBM50172698 (5-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...) Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC(O)=O)cc1)N(C)C Show InChI InChI=1S/C31H45NO6S/c1-5-7-18-31(19-8-6-2)22-39(36,37)27-17-14-24(32(3)4)21-26(27)29(30(31)35)23-12-15-25(16-13-23)38-20-10-9-11-28(33)34/h12-17,21,29-30,35H,5-11,18-20,22H2,1-4H3,(H,33,34)/t29-,30-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/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