null

SMILES: Cl.Cl.COc1ccncc1C#CCN

InChI Key: InChIKey=QJAJRKRDHMFFFN-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50366337   

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 2B6 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	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 2C19 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	9.30E+3	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 2D6 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	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 2A6 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	3.40E+3	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 3A4 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	>5.00E+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 2C9 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	2.80E+4	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
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	2.50E+4	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 2E1 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	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	1.80E+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 2C8 (Homo sapiens (Human))	BDBM50366337 (CHEMBL4167560) Show SMILES Cl.Cl.COc1ccncc1C#CCN Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+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