BDBM50169702 CHEMBL3805279

SMILES: Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1

InChI Key: InChIKey=YRRFETZFOOWFGO-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50169702   

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 2C9 (Homo sapiens (Human))	BDBM50169702 (CHEMBL3805279) Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1 Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis				J Med Chem 59: 3272-302 (2016) BindingDB Entry DOI: 10.7270/Q2MS3VN4
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50169702 (CHEMBL3805279) Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1 Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis				J Med Chem 59: 3272-302 (2016) BindingDB Entry DOI: 10.7270/Q2MS3VN4
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50169702 (CHEMBL3805279) Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1 Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis				J Med Chem 59: 3272-302 (2016) BindingDB Entry DOI: 10.7270/Q2MS3VN4
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50169702 (CHEMBL3805279) Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1 Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis				J Med Chem 59: 3272-302 (2016) BindingDB Entry DOI: 10.7270/Q2MS3VN4
					More data for this Ligand-Target Pair