BDBM50172680 CHEMBL426152::[3-((2R,3R)-3,3-Dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-5-yl)-phenyl]-methanesulfonic acid

SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(CS(O)(=O)=O)c1)N(C)C

InChI Key: InChIKey=DHKPBXHYPPABJO-CLJLJLNGSA-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 = 50172680   

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))	BDBM50172680 (CHEMBL426152 | [3-((2R,3R)-3,3-Dibutyl-7-dimethyla...) Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(CS(O)(=O)=O)c1)N(C)C Show InChI InChI=1S/C27H39NO6S2/c1-5-7-14-27(15-8-6-2)19-35(30,31)24-13-12-22(28(3)4)17-23(24)25(26(27)29)21-11-9-10-20(16-21)18-36(32,33)34/h9-13,16-17,25-26,29H,5-8,14-15,18-19H2,1-4H3,(H,32,33,34)/t25-,26-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	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
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