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Compile Data Set for Download or QSAR

Found 3783 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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3.30n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibitory constant for cytochrome P450 2D6


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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3.5n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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4.60n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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4.60n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50047020
PNG
(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
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4.80n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibitory constant for cytochrome P450 2D6


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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5.70n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50121975
PNG
((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
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
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9.80n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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13n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50030612
PNG
((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
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
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14n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50407151
PNG
(CHEMBL2079609)
Show SMILES COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
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
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17n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
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
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
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
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50255702
PNG
(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
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28.1n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50121975
PNG
((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
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
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30n/an/an/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 2D6


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50407152
PNG
(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
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31n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
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
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40n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
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
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43n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
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
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43n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50255812
PNG
(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
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54.7n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50407157
PNG
(DIHYDROQUINIDINE | GNF-Pf-5606)
Show SMILES CCC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12
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
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66n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50262280
PNG
(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
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
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70n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50377937
PNG
(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
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78n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50027058
PNG
((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
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
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80n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
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
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80n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50143951
PNG
(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
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100n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50262510
PNG
(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
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
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120n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50422013
PNG
(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
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120n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibitory constant for cytochrome P450 2D6


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50130203
PNG
(ALLOCRYPTOPINE | Allocryptopine | Allocrytopine | ...)
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
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122n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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140n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50047016
PNG
(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
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170n/an/an/an/an/an/an/an/a



Institut f£r Toxikologie

Curated by ChEMBL


Assay Description
Inhibitory constant for cytochrome P450 2D6


J Med Chem 36: 1136-45 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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180n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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180n/an/an/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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180n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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190n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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230n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50262567
PNG
(((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
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
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420n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50081468
PNG
(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+
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423n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 after 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50198075
PNG
(6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12
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
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450n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50297869
PNG
(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
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502n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50407158
PNG
(CHEMBL2079613)
Show SMILES O[C@H]([C@H]1CC2CCN1CC2C=C)c1ccnc2ccc(Cl)cc12
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
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520n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50013515
PNG
((+)-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
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
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520n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50418100
PNG
(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)
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550n/an/an/an/an/an/an/an/a



Kalamazoo College

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1
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+
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600n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition at human CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1
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+
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600n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50143948
PNG
(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
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600n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
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
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660n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50143952
PNG
(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
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700n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50047017
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc(C(=O)C3CC4CCN3CC4C=C)c2c1
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
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720n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50297870
PNG
(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
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805n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1S/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
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840n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Citation and Details
More data for this
Ligand-Target Pair
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