BDBM50366398 CHEMBL4164113

SMILES: Cl.Cl.NCC#Cc1cnccc1-c1ccccc1

InChI Key: InChIKey=AMZUIOGEYLOVGQ-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50366398   

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 2E1 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system ...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50366398 (CHEMBL4164113) Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1 Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair