BDBM50398045 CHEMBL2181618

SMILES: Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1

InChI Key: InChIKey=OEYHZQYPYDAJBL-QGOAFFKASA-N

Data: 2 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 2 hits for monomerid = 50398045   

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
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50398045 (CHEMBL2181618) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-2-3-9-24)32(39)28-10-4-7-21-36-28)33(42)38-35(19-5-6-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h4,7,10-18,21-22,24H,2-3,5-6,8-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50398045 (CHEMBL2181618) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-2-3-9-24)32(39)28-10-4-7-21-36-28)33(42)38-35(19-5-6-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h4,7,10-18,21-22,24H,2-3,5-6,8-9,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
					More data for this Ligand-Target Pair