Compile Data Set for Download or QSAR

Found 150 hits of ki for UniProtKB: P10635   

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))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory constant for cytochrome P450 2D6				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Apparent inhibitory constant (Ki) for Bufuralol 1'-hydroxylation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50047020 (1-Isopropyl-4,4-diphenyl-piperidine (prodipine) | ...) Show SMILES CC(C)N1CCC(CC1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H25N/c1-17(2)21-15-13-20(14-16-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory constant for cytochrome P450 2D6				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50030612 ((7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13...) Show SMILES COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r,t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50407151 (CHEMBL2079609) Show SMILES COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |t:4| Show InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067935 ((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...) Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r| Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262395 (CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...) Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r| Show InChI InChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255702 (CHEMBL520612 | N-(4'-Methyl phenyl)-6,8-dimethoxy-...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C20H22NO2/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3/h6-12H,1-5H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Binding affinity for cytochrome P450 2D6				J Med Chem 47: 5340-6 (2004) Article DOI: 10.1021/jm049934e BindingDB Entry DOI: 10.7270/Q2R49RJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50407152 (CHEMBL2079555) Show SMILES COC(=O)[C@H]1[C@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50017681 ((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...) Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50017681 ((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...) Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50017681 ((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...) Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255812 (CHEMBL481022 | N-(4'-i-Propylphenyl)-6,8-dimethoxy...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C22H26NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-14H,1-6H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	54.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50407157 (DIHYDROQUINIDINE | GNF-Pf-5606) Show SMILES CCC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12 |r,TLB:10:9:2.3:5.6,THB:1:2:5.6:8.9| Show InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262280 (CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...) Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F |r| Show InChI InChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50377937 (PROTOPINE) Show SMILES CN1CCc2cc3OCOc3cc2C(=O)Cc2cc3OCOc3cc2C1 Show InChI InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois College of Pharmacy Curated by ChEMBL					Assay Description Competitive inhibition of CYP2D6 (unknown origin) using dextromethorphan substrate				J Med Chem 58: 8360-72 (2015) Article DOI: 10.1021/acs.jmedchem.5b00417 BindingDB Entry DOI: 10.7270/Q29Z96QC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50017681 ((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...) Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50027058 ((1S,2S,4aR,13bS,14aS)-2-Hydroxy-1,2,3,4,4a,5,7,8,1...) Show SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50143951 (1-Allyloxy-3-{4-[(4-chloro-phenyl)-phenyl-methyl]-...) Show SMILES OC(COCC=C)CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H29ClN2O2/c1-2-16-28-18-22(27)17-25-12-14-26(15-13-25)23(19-6-4-3-5-7-19)20-8-10-21(24)11-9-20/h2-11,22-23,27H,1,12-18H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc Curated by ChEMBL					Assay Description Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico				Bioorg Med Chem Lett 14: 2025-30 (2004) Article DOI: 10.1016/j.bmcl.2004.02.078 BindingDB Entry DOI: 10.7270/Q22J6B8R
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50422013 (LOBELINE | Lobeline Hydrochloride) Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1 Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory constant for cytochrome P450 2D6				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262510 (CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...) Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r| Show InChI InChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50130203 (Allocryptopine | Allocrytopine | CHEBI:17390) Show SMILES COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC Show InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois College of Pharmacy Curated by ChEMBL					Assay Description Competitive inhibition of CYP2D6 (unknown origin) using dextromethorphan substrate				J Med Chem 58: 8360-72 (2015) Article DOI: 10.1021/acs.jmedchem.5b00417 BindingDB Entry DOI: 10.7270/Q29Z96QC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50047016 (1-(4-Fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromet...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory constant for cytochrome P450 2D6				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Binding affinity for cytochrome P450 2D6				J Med Chem 47: 5340-6 (2004) Article DOI: 10.1021/jm049934e BindingDB Entry DOI: 10.7270/Q2R49RJH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of 1'-hydroxybufuralol formation by human liver microsomes				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262567 (((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...) Show SMILES COc1ccc(cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)C(C)C |r,wU:17.20,10.10,TLB:9:10:12.13:16.15,THB:18:17:12.13:16.15,(.74,-13.01,;.74,-14.67,;2.18,-15.49,;3.61,-14.66,;5.05,-15.48,;5.05,-17.15,;3.62,-17.97,;2.19,-17.14,;.76,-17.96,;-.58,-17.19,;-1.91,-17.96,;-2.8,-19.32,;-2.33,-21.05,;-3.83,-21.05,;-4.29,-19.38,;-6.02,-19.06,;-4.78,-18.76,;-3.44,-18.05,;-4.22,-16.72,;-3.46,-15.38,;-1.93,-15.38,;-1.17,-14.04,;-1.95,-12.72,;-3.49,-12.73,;-4.24,-14.06,;-5.76,-16.73,;-6.52,-15.41,;-8.06,-15.41,;-8.81,-16.74,;-8.02,-18.07,;-6.51,-18.06,;6.49,-17.97,;6.49,-19.63,;7.92,-17.14,)| Show InChI InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	423	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198075 (6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12 |(-7.05,6.23,;-7.05,4.69,;-5.73,3.91,;-5.73,2.37,;-4.39,1.6,;-4.39,.06,;-5.72,-.72,;-3.06,2.37,;-1.72,1.61,;-1.72,.07,;-.38,2.38,;-.39,3.93,;.94,4.71,;-1.73,4.7,;-3.06,3.92,;-4.4,4.69,;.96,1.62,;2.28,2.4,;3.61,1.64,;3.62,.09,;2.29,-.69,;2.3,-2.21,;.97,-2.98,;-.36,-2.21,;-.37,-.69,;.96,.09,)| Show InChI InChI=1S/C23H22NO2/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,1-4H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297869 (1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)-N-...) Show SMILES CN(CCc1ccccc1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1 Show InChI InChI=1S/C28H31FN4/c1-31(18-15-22-7-3-2-4-8-22)25-16-19-32(20-17-25)28-30-26-9-5-6-10-27(26)33(28)21-23-11-13-24(29)14-12-23/h2-14,25H,15-21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	502	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4380-4 (2009) Article DOI: 10.1016/j.bmcl.2009.05.086 BindingDB Entry DOI: 10.7270/Q2KS6RM8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50407158 (CHEMBL2079613) Show SMILES O[C@H]([C@H]1CC2CCN1CC2C=C)c1ccnc2ccc(Cl)cc12 |r,TLB:1:2:8.9:6.5,10:9:2.3:6.5| Show InChI InChI=1S/C19H21ClN2O/c1-2-12-11-22-8-6-13(12)9-18(22)19(23)15-5-7-21-17-4-3-14(20)10-16(15)17/h2-5,7,10,12-13,18-19,23H,1,6,8-9,11H2/t12?,13?,18-,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50418100 (CHEMBL1743355 | SCH-66712) Show SMILES Fc1cnc(nc1)N1CCN(Cc2cnc([nH]2)-c2ccccc2)CC1 Show InChI InChI=1S/C18H19FN6/c19-15-10-21-18(22-11-15)25-8-6-24(7-9-25)13-16-12-20-17(23-16)14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kalamazoo College Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Drug Metab Dispos 39: 974-83 (2011) Article DOI: 10.1124/dmd.110.037630 BindingDB Entry DOI: 10.7270/Q22N541S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50143948 (1-Phenoxy-3-{4-[phenyl-(4-trifluoromethyl-phenyl)-...) Show SMILES OC(COc1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H29F3N2O2/c28-27(29,30)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)32-17-15-31(16-18-32)19-24(33)20-34-25-9-5-2-6-10-25/h1-14,24,26,33H,15-20H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc Curated by ChEMBL					Assay Description Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico				Bioorg Med Chem Lett 14: 2025-30 (2004) Article DOI: 10.1016/j.bmcl.2004.02.078 BindingDB Entry DOI: 10.7270/Q22J6B8R
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198394 ((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...) Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8| Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198394 ((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...) Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8| Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Curated by ChEMBL					Assay Description Inhibition at human CYP2D6				Bioorg Med Chem Lett 17: 697-701 (2007) Article DOI: 10.1016/j.bmcl.2006.10.088 BindingDB Entry DOI: 10.7270/Q2833RPB
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262279 ((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...) Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r| Show InChI InChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Binding affinity to human CYP2D6 using bufuralol as substrate				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50143952 (CHEMBL59712 | N-{1-[2-Hydroxy-3-(4-methoxy-phenoxy...) Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 Show InChI InChI=1S/C29H34N2O5/c1-34-26-10-8-22(9-11-26)29(33)31(23-6-4-3-5-7-23)24-16-18-30(19-17-24)20-25(32)21-36-28-14-12-27(35-2)13-15-28/h3-15,24-25,32H,16-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc Curated by ChEMBL					Assay Description Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico				Bioorg Med Chem Lett 14: 2025-30 (2004) Article DOI: 10.1016/j.bmcl.2004.02.078 BindingDB Entry DOI: 10.7270/Q22J6B8R
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50047017 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc(C(=O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Toxikologie Curated by ChEMBL					Assay Description Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)				J Med Chem 36: 1136-45 (1993) BindingDB Entry DOI: 10.7270/Q2GM87X6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM249466 (US10072016, Compound 65 | US10407433, Compound 65 ...) Show SMILES Fc1cccc(C2CCN(CC2)C(=O)c2nnc3ccc(cn23)C#N)c1C(F)(F)F Show InChI InChI=1S/C20H15F4N5O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18/h1-5,11,13H,6-9H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Albany College of Pharmacy and Health Sciences Curated by ChEMBL					Assay Description Time dependent inhibition of CYP2D6 in human liver microsomes assessed as equilibrium inhibition binding constant in presence of NADPH by LC-MS/MS an...				J Med Chem 62: 5470-5500 (2019) Article DOI: 10.1021/acs.jmedchem.9b00352 BindingDB Entry DOI: 10.7270/Q290272Z
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50297870 (CHEMBL551888 | N-benzyl-1-(1-(4-fluorobenzyl)-1H-b...) Show SMILES CN(Cc1ccccc1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1 Show InChI InChI=1S/C27H29FN4/c1-30(19-21-7-3-2-4-8-21)24-15-17-31(18-16-24)27-29-25-9-5-6-10-26(25)32(27)20-22-11-13-23(28)14-12-22/h2-14,24H,15-20H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	805	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 19: 4380-4 (2009) Article DOI: 10.1016/j.bmcl.2009.05.086 BindingDB Entry DOI: 10.7270/Q2KS6RM8
					More data for this Ligand-Target Pair

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