BDBM50380670 CHEMBL2017274

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

InChI Key: InChIKey=LVFMQRNYMLOTHM-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 = 50380670   

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))	BDBM50380670 (CHEMBL2017274) Show SMILES COc1cc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(23.31,-46.88,;23.31,-48.42,;24.65,-49.19,;25.97,-48.42,;27.31,-49.18,;28.64,-48.41,;28.63,-46.87,;27.29,-46.1,;25.97,-46.88,;24.64,-46.13,;24.62,-44.58,;25.96,-43.8,;27.29,-44.57,;28.62,-43.79,;29.96,-44.56,;28.62,-42.25,;29.95,-43.01,;29.97,-49.17,;29.98,-50.72,;28.65,-51.49,;27.31,-50.72,;25.98,-51.5,;24.64,-50.73,;23.31,-51.5,;23.27,-53.04,;24.5,-53.97,;21.8,-53.49,;20.92,-52.22,;21.85,-51,;21.4,-49.52,;31.3,-48.39,;32.64,-49.15,;31.29,-46.85,)| Show InChI InChI=1S/C26H28N4O3/c1-14-23(15(2)33-30-14)17-11-21-16(12-22(17)32-6)24(18(13-28-21)25(27)31)29-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H2,27,31)(H,28,29)	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	1.90E+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))	BDBM50380670 (CHEMBL2017274) Show SMILES COc1cc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(23.31,-46.88,;23.31,-48.42,;24.65,-49.19,;25.97,-48.42,;27.31,-49.18,;28.64,-48.41,;28.63,-46.87,;27.29,-46.1,;25.97,-46.88,;24.64,-46.13,;24.62,-44.58,;25.96,-43.8,;27.29,-44.57,;28.62,-43.79,;29.96,-44.56,;28.62,-42.25,;29.95,-43.01,;29.97,-49.17,;29.98,-50.72,;28.65,-51.49,;27.31,-50.72,;25.98,-51.5,;24.64,-50.73,;23.31,-51.5,;23.27,-53.04,;24.5,-53.97,;21.8,-53.49,;20.92,-52.22,;21.85,-51,;21.4,-49.52,;31.3,-48.39,;32.64,-49.15,;31.29,-46.85,)| Show InChI InChI=1S/C26H28N4O3/c1-14-23(15(2)33-30-14)17-11-21-16(12-22(17)32-6)24(18(13-28-21)25(27)31)29-20-10-8-7-9-19(20)26(3,4)5/h7-13H,1-6H3,(H2,27,31)(H,28,29)	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	1.20E+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