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SMILES: C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1

InChI Key: InChIKey=AGASIYCHLOAQQU-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50536191   

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 2D6 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(a...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluore...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(t...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufi...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Eth...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028
					More data for this Ligand-Target Pair