Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50030495   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297081 ((S)-N-(cyclobutylmethyl)-2-phenoxy-N-(pyrrolidin-3...) Show SMILES O=C(N(CC1CCC1)[C@H]1CCNC1)c1ccccc1Oc1ccccc1 |r| Show InChI InChI=1S/C22H26N2O2/c25-22(24(16-17-7-6-8-17)18-13-14-23-15-18)20-11-4-5-12-21(20)26-19-9-2-1-3-10-19/h1-5,9-12,17-18,23H,6-8,13-16H2/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297087 ((S)-N-isobutyl-2-phenoxy-N-(pyrrolidin-3-yl)benzam...) Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccccc1Oc1ccccc1 |r| Show InChI InChI=1S/C21H26N2O2/c1-16(2)15-23(17-12-13-22-14-17)21(24)19-10-6-7-11-20(19)25-18-8-4-3-5-9-18/h3-11,16-17,22H,12-15H2,1-2H3/t17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297080 ((S)-N-(cyclobutylmethyl)-2-cyclopentyl-N-(pyrrolid...) Show SMILES O=C(N(CC1CCC1)[C@H]1CCNC1)c1ccccc1C1CCCC1 |r| Show InChI InChI=1S/C21H30N2O/c24-21(20-11-4-3-10-19(20)17-8-1-2-9-17)23(15-16-6-5-7-16)18-12-13-22-14-18/h3-4,10-11,16-18,22H,1-2,5-9,12-15H2/t18-/m0/s1	PDB UniProtKB/SwissProt 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297078 ((S)-N-(cyclobutylmethyl)-2-(ethylthio)-N-(pyrrolid...) Show SMILES CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C18H26N2OS/c1-2-22-17-9-4-3-8-16(17)18(21)20(13-14-6-5-7-14)15-10-11-19-12-15/h3-4,8-9,14-15,19H,2,5-7,10-13H2,1H3/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262678 ((S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carb...) Show SMILES CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C20H24N2O2/c1-2-24-20(23)22(18-12-13-21-14-18)15-17-10-6-7-11-19(17)16-8-4-3-5-9-16/h3-11,18,21H,2,12-15H2,1H3/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297083 ((S)-N-phenyl-N-(pyrrolidin-3-yl)-2-(trifluoromethy...) Show SMILES FC(F)(F)c1ccccc1C(=O)N([C@H]1CCNC1)c1ccccc1 |r| Show InChI InChI=1S/C18H17F3N2O/c19-18(20,21)16-9-5-4-8-15(16)17(24)23(14-10-11-22-12-14)13-6-2-1-3-7-13/h1-9,14,22H,10-12H2/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297079 ((S)-N-(cyclobutylmethyl)-2-isopropyl-N-(pyrrolidin...) Show SMILES CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C19H28N2O/c1-14(2)17-8-3-4-9-18(17)19(22)21(13-15-6-5-7-15)16-10-11-20-12-16/h3-4,8-9,14-16,20H,5-7,10-13H2,1-2H3/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297086 ((S)-N-cyclobutyl-2-phenoxy-N-(pyrrolidin-3-yl)benz...) Show SMILES O=C(N(C1CCC1)[C@H]1CCNC1)c1ccccc1Oc1ccccc1 |r| Show InChI InChI=1S/C21H24N2O2/c24-21(23(16-7-6-8-16)17-13-14-22-15-17)19-11-4-5-12-20(19)25-18-9-2-1-3-10-18/h1-5,9-12,16-17,22H,6-8,13-15H2/t17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50236389 (CHEMBL273208 | N-methyl(6-methyl-4-(2-phenoxypheno...) Show SMILES CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1 Show InChI InChI=1S/C20H20N2O2/c1-15-12-20(16(13-21-2)14-22-15)24-19-11-7-6-10-18(19)23-17-8-4-3-5-9-17/h3-12,14,21H,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297088 ((S)-2-phenoxy-N-phenyl-N-(pyrrolidin-3-yl)benzamid...) Show SMILES O=C(N([C@H]1CCNC1)c1ccccc1)c1ccccc1Oc1ccccc1 |r| Show InChI InChI=1S/C23H22N2O2/c26-23(25(19-15-16-24-17-19)18-9-3-1-4-10-18)21-13-7-8-14-22(21)27-20-11-5-2-6-12-20/h1-14,19,24H,15-17H2/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297077 ((S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(tr...) Show SMILES FC(F)(F)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-6-14(15)16(23)22(11-12-4-3-5-12)13-8-9-21-10-13/h1-2,6-7,12-13,21H,3-5,8-11H2/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297085 ((S)-N-ethyl-2-phenoxy-N-(pyrrolidin-3-yl)benzamide...) Show SMILES CCN([C@H]1CCNC1)C(=O)c1ccccc1Oc1ccccc1 |r| Show InChI InChI=1S/C19H22N2O2/c1-2-21(15-12-13-20-14-15)19(22)17-10-6-7-11-18(17)23-16-8-4-3-5-9-16/h3-11,15,20H,2,12-14H2,1H3/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297084 ((S)-N-cyclopentyl-2-isopropyl-N-(pyrrolidin-3-yl)b...) Show SMILES CC(C)c1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C19H28N2O/c1-14(2)17-9-5-6-10-18(17)19(22)21(15-7-3-4-8-15)16-11-12-20-13-16/h5-6,9-10,14-16,20H,3-4,7-8,11-13H2,1-2H3/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297082 ((S)-N-cyclobutyl-2-(methylthio)-N-(pyrrolidin-3-yl...) Show SMILES CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C16H22N2OS/c1-20-15-8-3-2-7-14(15)16(19)18(12-5-4-6-12)13-9-10-17-11-13/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4579-83 (2009) Article DOI: 10.1016/j.bmcl.2009.06.096 BindingDB Entry DOI: 10.7270/Q2NV9J96
					More data for this Ligand-Target Pair