BDBM50380674 CHEMBL2017280

SMILES: COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O

InChI Key: InChIKey=JBGVCJHAJVIUSF-UHFFFAOYSA-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 = 50380674   

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 3A4 (Homo sapiens (Human))	BDBM50380674 (CHEMBL2017280) Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(24.43,-12.31,;24.43,-13.85,;25.77,-14.62,;27.09,-13.85,;28.43,-14.62,;29.76,-13.84,;29.75,-12.3,;28.41,-11.54,;27.09,-12.32,;25.76,-11.56,;25.74,-10.02,;27.08,-9.24,;28.41,-10,;29.74,-9.23,;31.07,-10,;29.74,-7.69,;31.08,-6.93,;31.08,-5.39,;29.75,-4.62,;28.41,-5.38,;28.41,-6.93,;31.09,-14.6,;31.1,-16.15,;29.77,-16.93,;28.43,-16.16,;27.1,-16.94,;25.76,-16.17,;24.43,-16.93,;24.39,-18.48,;25.62,-19.41,;22.92,-18.92,;22.04,-17.66,;22.97,-16.43,;22.52,-14.96,;32.42,-13.82,;33.76,-14.59,;32.41,-12.28,)| Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)	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	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 22: 2963-7 (2012) Article DOI: 10.1016/j.bmcl.2012.01.125 BindingDB Entry DOI: 10.7270/Q2ZC83VK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50380674 (CHEMBL2017280) Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(24.43,-12.31,;24.43,-13.85,;25.77,-14.62,;27.09,-13.85,;28.43,-14.62,;29.76,-13.84,;29.75,-12.3,;28.41,-11.54,;27.09,-12.32,;25.76,-11.56,;25.74,-10.02,;27.08,-9.24,;28.41,-10,;29.74,-9.23,;31.07,-10,;29.74,-7.69,;31.08,-6.93,;31.08,-5.39,;29.75,-4.62,;28.41,-5.38,;28.41,-6.93,;31.09,-14.6,;31.1,-16.15,;29.77,-16.93,;28.43,-16.16,;27.1,-16.94,;25.76,-16.17,;24.43,-16.93,;24.39,-18.48,;25.62,-19.41,;22.92,-18.92,;22.04,-17.66,;22.97,-16.43,;22.52,-14.96,;32.42,-13.82,;33.76,-14.59,;32.41,-12.28,)| Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)	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	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 22: 2963-7 (2012) Article DOI: 10.1016/j.bmcl.2012.01.125 BindingDB Entry DOI: 10.7270/Q2ZC83VK
					More data for this Ligand-Target Pair