Compile Data Set for Download or QSAR

Found 120 hits with Last Name = 'catalano' and Initial = 'c'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357692 (CHEMBL1915288) Show SMILES NC(=Nc1ccc2N(CCCN3CCCC3)CCCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H28N4S/c22-21(20-7-4-15-26-20)23-18-8-9-19-17(16-18)6-3-13-25(19)14-5-12-24-10-1-2-11-24/h4,7-9,15-16H,1-3,5-6,10-14H2,(H2,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357690 (CHEMBL1915286) Show SMILES CN(C)CCN1CCCc2cc(cc(F)c12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C18H23FN4S/c1-22(2)8-9-23-7-3-5-13-11-14(12-15(19)17(13)23)21-18(20)16-6-4-10-24-16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in insect microsome after 45 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357687 (CHEMBL1956112) Show SMILES CN1CCC[C@H]1CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357688 (CHEMBL1915284) Show SMILES CN1CCC[C@@H]1CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357681 (CHEMBL1915277) Show SMILES NC(=Nc1ccc2N(CCN3CCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C20H24N4OS/c21-20(18-4-3-13-26-18)22-16-6-7-17-15(14-16)5-8-19(25)24(17)12-11-23-9-1-2-10-23/h3-4,6-7,13-14H,1-2,5,8-12H2,(H2,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	195	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM50357687 (CHEMBL1956112) Show SMILES CN1CCC[C@H]1CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of rat nNOS				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357689 (CHEMBL1915285) Show SMILES CCN(CC)CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:17.18| Show InChI InChI=1S/C20H28N4S/c1-3-23(4-2)12-13-24-11-5-7-16-15-17(9-10-18(16)24)22-20(21)19-8-6-14-25-19/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3,(H2,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357691 (CHEMBL1915287) Show SMILES CN(C)CCCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C19H26N4S/c1-22(2)10-5-12-23-11-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-4-13-24-18/h4,7-9,13-14H,3,5-6,10-12H2,1-2H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357695 (CHEMBL1915482) Show SMILES CN1CCC(C1)N1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:16.18| Show InChI InChI=1S/C19H24N4S/c1-22-10-8-16(13-22)23-9-2-4-14-12-15(6-7-17(14)23)21-19(20)18-5-3-11-24-18/h3,5-7,11-12,16H,2,4,8-10,13H2,1H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	393	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357686 (CHEMBL1915282) Show SMILES CN(C)CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:15.16| Show InChI InChI=1S/C18H24N4S/c1-21(2)10-11-22-9-3-5-14-13-15(7-8-16(14)22)20-18(19)17-6-4-12-23-17/h4,6-8,12-13H,3,5,9-11H2,1-2H3,(H2,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357694 (CHEMBL1915481) Show SMILES NC(=Nc1ccc2N(CCCc2c1)C1CCNCC1)c1cccs1 |w:2.2| Show InChI InChI=1S/C19H24N4S/c20-19(18-4-2-12-24-18)22-15-5-6-17-14(13-15)3-1-11-23(17)16-7-9-21-10-8-16/h2,4-6,12-13,16,21H,1,3,7-11H2,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357678 (CHEMBL1915274) Show SMILES CN(C)CCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C18H22N4OS/c1-21(2)9-10-22-15-7-6-14(12-13(15)5-8-17(22)23)20-18(19)16-4-3-11-24-16/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H2,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357680 (CHEMBL1915276) Show SMILES NC(=Nc1ccc2N(CCN3CCCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H26N4OS/c22-21(19-5-4-14-27-19)23-17-7-8-18-16(15-17)6-9-20(26)25(18)13-12-24-10-2-1-3-11-24/h4-5,7-8,14-15H,1-3,6,9-13H2,(H2,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357693 (CHEMBL1915480) Show SMILES CN1CCC(CC1)N1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:17.19| Show InChI InChI=1S/C20H26N4S/c1-23-11-8-17(9-12-23)24-10-2-4-15-14-16(6-7-18(15)24)22-20(21)19-5-3-13-25-19/h3,5-7,13-14,17H,2,4,8-12H2,1H3,(H2,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357682 (CHEMBL1915278) Show SMILES CN1CCCC1CCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:19.21| Show InChI InChI=1S/C21H26N4OS/c1-24-11-2-4-17(24)10-12-25-18-8-7-16(14-15(18)6-9-20(25)26)23-21(22)19-5-3-13-27-19/h3,5,7-8,13-14,17H,2,4,6,9-12H2,1H3,(H2,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C8 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357684 (CHEMBL1915280) Show SMILES CN(C)CCCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:17.18| Show InChI InChI=1S/C19H24N4OS/c1-22(2)10-4-11-23-16-8-7-15(13-14(16)6-9-18(23)24)21-19(20)17-5-3-12-25-17/h3,5,7-8,12-13H,4,6,9-11H2,1-2H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357685 (CHEMBL1915281) Show SMILES NC(=Nc1ccc2N(CCCN3CCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H26N4OS/c22-21(19-5-3-14-27-19)23-17-7-8-18-16(15-17)6-9-20(26)25(18)13-4-12-24-10-1-2-11-24/h3,5,7-8,14-15H,1-2,4,6,9-13H2,(H2,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209505 (CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...) Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50209505 (CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...) Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in insect microsome after 45 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357679 (CHEMBL1915275) Show SMILES CCN(CC)CCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:18.19| Show InChI InChI=1S/C20H26N4OS/c1-3-23(4-2)11-12-24-17-9-8-16(14-15(17)7-10-19(24)25)22-20(21)18-6-5-13-26-18/h5-6,8-9,13-14H,3-4,7,10-12H2,1-2H3,(H2,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50357683 (CHEMBL1915279) Show SMILES CN(C)CCN1C(=O)CCc2cc(cc(F)c12)N=C(N)c1cccs1 |w:17.18| Show InChI InChI=1S/C18H21FN4OS/c1-22(2)7-8-23-16(24)6-5-12-10-13(11-14(19)17(12)23)21-18(20)15-4-3-9-25-15/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209506 (CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50209505 (CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...) Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C8 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in insect microsome after 15 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in insect microsome after 45 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209505 (CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...) Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357692 (CHEMBL1915288) Show SMILES NC(=Nc1ccc2N(CCCN3CCCC3)CCCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H28N4S/c22-21(20-7-4-15-26-20)23-18-8-9-19-17(16-18)6-3-13-25(19)14-5-12-24-10-1-2-11-24/h4,7-9,15-16H,1-3,5-6,10-14H2,(H2,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50357684 (CHEMBL1915280) Show SMILES CN(C)CCCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:17.18| Show InChI InChI=1S/C19H24N4OS/c1-22(2)10-4-11-23-16-8-7-15(13-14(16)6-9-18(23)24)21-19(20)17-5-3-12-25-17/h3,5,7-8,12-13H,4,6,9-11H2,1-2H3,(H2,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50209506 (CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in insect microsome after 45 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50357681 (CHEMBL1915277) Show SMILES NC(=Nc1ccc2N(CCN3CCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C20H24N4OS/c21-20(18-4-3-13-26-18)22-16-6-7-17-15(14-16)5-8-19(25)24(17)12-11-23-9-1-2-10-23/h3-4,6-7,13-14H,1-2,5,8-12H2,(H2,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50357679 (CHEMBL1915275) Show SMILES CCN(CC)CCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:18.19| Show InChI InChI=1S/C20H26N4OS/c1-3-23(4-2)11-12-24-17-9-8-16(14-15(17)7-10-19(24)25)22-20(21)18-6-5-13-26-18/h5-6,8-9,13-14H,3-4,7,10-12H2,1-2H3,(H2,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50357678 (CHEMBL1915274) Show SMILES CN(C)CCN1C(=O)CCc2cc(ccc12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C18H22N4OS/c1-21(2)9-10-22-15-7-6-14(12-13(15)5-8-17(22)23)20-18(19)16-4-3-11-24-16/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H2,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50209506 (CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C8 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357688 (CHEMBL1915284) Show SMILES CN1CCC[C@@H]1CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50209505 (CHEMBL244239 | N-(2-((2-((3,4-dimethoxyphenethyl)(...) Show SMILES COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC Show InChI InChI=1S/C30H32N4O4/c1-34(16-14-21-12-13-27(37-2)28(18-21)38-3)17-15-31-30(36)24-9-5-7-11-26(24)33-29(35)23-19-22-8-4-6-10-25(22)32-20-23/h4-13,18-20H,14-17H2,1-3H3,(H,31,36)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50209508 (CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50209506 (CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357691 (CHEMBL1915287) Show SMILES CN(C)CCCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C19H26N4S/c1-22(2)10-5-12-23-11-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-4-13-24-18/h4,7-9,13-14H,3,5-6,10-12H2,1-2H3,(H2,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50209506 (CHEMBL266212 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...) Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC Show InChI InChI=1S/C36H35N5O4/c1-44-33-16-11-25(21-34(33)45-2)24-40-17-19-41(20-18-40)29-14-12-28(13-15-29)38-36(43)30-8-4-6-10-32(30)39-35(42)27-22-26-7-3-5-9-31(26)37-23-27/h3-16,21-23H,17-20,24H2,1-2H3,(H,38,43)(H,39,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in insect microsome after 30 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357690 (CHEMBL1915286) Show SMILES CN(C)CCN1CCCc2cc(cc(F)c12)N=C(N)c1cccs1 |w:16.17| Show InChI InChI=1S/C18H23FN4S/c1-22(2)8-9-23-7-3-5-13-11-14(12-15(19)17(13)23)21-18(20)16-6-4-10-24-16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H2,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357685 (CHEMBL1915281) Show SMILES NC(=Nc1ccc2N(CCCN3CCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H26N4OS/c22-21(19-5-3-14-27-19)23-17-7-8-18-16(15-17)6-9-20(26)25(18)13-4-12-24-10-1-2-11-24/h3,5,7-8,14-15H,1-2,4,6,9-13H2,(H2,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50357680 (CHEMBL1915276) Show SMILES NC(=Nc1ccc2N(CCN3CCCCC3)C(=O)CCc2c1)c1cccs1 |w:2.2| Show InChI InChI=1S/C21H26N4OS/c22-21(19-5-4-14-27-19)23-17-7-8-18-16(15-17)6-9-20(26)25(18)13-12-24-10-2-1-3-11-24/h4-5,7-8,14-15H,1-3,6,9-13H2,(H2,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50357687 (CHEMBL1956112) Show SMILES CN1CCC[C@H]1CCN1CCCc2cc(ccc12)N=C(N)c1cccs1 |r,w:18.20| Show InChI InChI=1S/C21H28N4S/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
NeurAxon Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincu...				J Med Chem 54: 5562-75 (2011) Article DOI: 10.1021/jm200648s BindingDB Entry DOI: 10.7270/Q2222V58
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université Laval Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in insect microsome after 15 mins				Bioorg Med Chem 15: 3854-68 (2007) Article DOI: 10.1016/j.bmc.2007.03.014 BindingDB Entry DOI: 10.7270/Q2X63MN5
					More data for this Ligand-Target Pair

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