BDBM50507596 CHEMBL4532099

SMILES: COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12

InChI Key: InChIKey=PTIABZFIOSVMTB-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50507596   

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 1B1 (Homo sapiens (Human))	BDBM50507596 (CHEMBL4532099) Show SMILES COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12 Show InChI InChI=1S/C21H16BrNO3/c1-25-18-8-4-7-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-5-3-6-13(22)9-12/h3-11H,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 using 7-Ethoxyresorufin as substrate after 30 mins in presence of NADP+ by EROD assay				Eur J Med Chem 163: 28-36 (2019) Article DOI: 10.1016/j.ejmech.2018.11.039
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50507596 (CHEMBL4532099) Show SMILES COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12 Show InChI InChI=1S/C21H16BrNO3/c1-25-18-8-4-7-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-5-3-6-13(22)9-12/h3-11H,1-2H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 using 7-Ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay				Eur J Med Chem 163: 28-36 (2019) Article DOI: 10.1016/j.ejmech.2018.11.039
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50507596 (CHEMBL4532099) Show SMILES COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12 Show InChI InChI=1S/C21H16BrNO3/c1-25-18-8-4-7-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-5-3-6-13(22)9-12/h3-11H,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	588	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 using 7-Ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay				Eur J Med Chem 163: 28-36 (2019) Article DOI: 10.1016/j.ejmech.2018.11.039
					More data for this Ligand-Target Pair