BDBM50172678 1-[3-((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)-benzyl]-pyridinium::CHEMBL426998

SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(C[n+]2ccccc2)c1)N(C)C

InChI Key: InChIKey=RIKIZALCOLNTKH-FIRIVFDPSA-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 = 50172678   

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))	BDBM50172678 (1-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...) Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(C[n+]2ccccc2)c1)N(C)C Show InChI InChI=1S/C32H43N2O3S/c1-5-7-17-32(18-8-6-2)24-38(36,37)29-16-15-27(33(3)4)22-28(29)30(31(32)35)26-14-12-13-25(21-26)23-34-19-10-9-11-20-34/h9-16,19-22,30-31,35H,5-8,17-18,23-24H2,1-4H3/q+1/t30-,31-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.5	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