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Compile Data Set for Download or QSAR

Found 5044 hits of ic50 for UniProtKB: P10635   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cytochrome P450 2D6 (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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n/an/a 0.0180n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.029
BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 0.0450n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 2n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal CYP2D6 using {3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin} as substrate assessed as ...


J Med Chem 56: 7851-61 (2013)


Article DOI: 10.1021/jm400766k
BindingDB Entry DOI: 10.7270/Q290257C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50314267
PNG
((+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)b...)
Show SMILES C[C@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1
Show InChI InChI=1S/C19H22N2S/c1-14(15-7-6-11-20-13-15)19-16-8-4-5-9-17(16)22-18(19)10-12-21(2)3/h4-9,11,13-14H,10,12H2,1-3H3/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Neurocrine Biosciences Inc

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 2316-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.134
BindingDB Entry DOI: 10.7270/Q2P55PG0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50297374
PNG
(3-(3-(tert-butylthio)-5-(pyridin-2-ylmethoxy)-1-(4...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(cc2)-c2cccnc2)c2ccc(OCc3ccccn3)cc12
Show InChI InChI=1S/C35H37N3O3S/c1-34(2,3)42-32-29-19-28(41-23-27-10-6-7-18-37-27)15-16-30(29)38(31(32)20-35(4,5)33(39)40)22-24-11-13-25(14-12-24)26-9-8-17-36-21-26/h6-19,21H,20,22-23H2,1-5H3,(H,39,40)
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n/an/a 2.60n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 3.30n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line


J Med Chem 46: 74-86 (2002)


Article DOI: 10.1021/jm0209578
BindingDB Entry DOI: 10.7270/Q2K64JSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50297370
PNG
(3-(3-(tert-butylthio)-5-(pyridin-2-ylmethoxy)-1-(4...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(cc2)-c2nccs2)c2ccc(OCc3ccccn3)cc12
Show InChI InChI=1S/C33H35N3O3S2/c1-32(2,3)41-29-26-18-25(39-21-24-8-6-7-15-34-24)13-14-27(26)36(28(29)19-33(4,5)31(37)38)20-22-9-11-23(12-10-22)30-35-16-17-40-30/h6-18H,19-21H2,1-5H3,(H,37,38)
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n/an/a 4n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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US Patent
n/an/a 5.5n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a<6n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50413014
PNG
(CHEMBL497171)
Show SMILES CCCCNc1nccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C15H17N3/c1-2-3-9-16-15-14-11-6-4-5-7-12(11)18-13(14)8-10-17-15/h4-8,10,18H,2-3,9H2,1H3,(H,16,17)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 4936-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.054
BindingDB Entry DOI: 10.7270/Q2GH9K5T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334783
PNG
(CHEMBL1642914 | trans-(1S,2S)-1-(3,4-dichloropheny...)
Show SMILES CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N/c1-20-16-9-7-11-4-2-3-5-13(11)17(16)12-6-8-14(18)15(19)10-12/h2-6,8,10,16-17,20H,7,9H2,1H3/t16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 8.40n/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Inhibitory concentration against 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 (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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n/an/a 9n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis


J Med Chem 59: 3340-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00030
BindingDB Entry DOI: 10.7270/Q29K4D50
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM190405
PNG
(US9180183, Quinidine)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3C[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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US Patent
n/an/a 9n/an/an/an/an/a37



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)


BindingDB Entry DOI: 10.7270/Q2B27T2W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM190405
PNG
(US9180183, Quinidine)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3C[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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n/an/a 9n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 9.67n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1FDQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50314262
PNG
((-)-(R)-N-methyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo...)
Show SMILES CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1
Show InChI InChI=1S/C18H20N2S/c1-13(15-8-5-6-11-20-15)18-14-7-3-4-9-16(14)21-17(18)10-12-19-2/h3-9,11,13,19H,10,12H2,1-2H3/t13-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Neurocrine Biosciences Inc

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 2316-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.134
BindingDB Entry DOI: 10.7270/Q2P55PG0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Palack£ University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) after 2 hrs by firefly luciferase-luminescence based P450-glo assay


Eur J Med Chem 144: 716-729 (2018)


BindingDB Entry DOI: 10.7270/Q2ZK5K6S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50297371
PNG
(3-(3-(tert-butylthio)-5-(pyridin-2-ylmethoxy)-1-(4...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(cc2)-c2ncccn2)c2ccc(OCc3ccccn3)cc12
Show InChI InChI=1S/C34H36N4O3S/c1-33(2,3)42-30-27-19-26(41-22-25-9-6-7-16-35-25)14-15-28(27)38(29(30)20-34(4,5)32(39)40)21-23-10-12-24(13-11-23)31-36-17-8-18-37-31/h6-19H,20-22H2,1-5H3,(H,39,40)
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n/an/a>10n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50297377
PNG
(3-[3-tert-Butylsulfanyl-1-[4-(6-methylpyridin-3-yl...)
Show SMILES Cc1ccc(cn1)-c1ccc(Cn2c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c3cc(OCc4ccccn4)ccc23)cc1
Show InChI InChI=1S/C36H39N3O3S/c1-24-10-13-27(21-38-24)26-14-11-25(12-15-26)22-39-31-17-16-29(42-23-28-9-7-8-18-37-28)19-30(31)33(43-35(2,3)4)32(39)20-36(5,6)34(40)41/h7-19,21H,20,22-23H2,1-6H3,(H,40,41)
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n/an/a>10n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50297384
PNG
(3-(3-(tert-butylthio)-1-(4-(5-methoxypyridin-2-yl)...)
Show SMILES COc1ccc(nc1)-c1ccc(Cn2c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c3cc(OCc4ccccn4)ccc23)cc1
Show InChI InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29-19-27(43-23-26-9-7-8-18-37-26)15-17-31(29)39(32(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)30-16-14-28(42-6)21-38-30/h7-19,21H,20,22-23H2,1-6H3,(H,40,41)
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n/an/a>10n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50210012
PNG
((3R,4R)-methyl 3-(((S)-3-(4-fluorobenzyl)piperidin...)
Show SMILES COC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C27H36FN5O4S/c1-17-24(18(2)34)38-26(29-17)31-25(35)30-23-10-12-33(27(36)37-3)16-21(23)15-32-11-4-5-20(14-32)13-19-6-8-22(28)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H2,29,30,31,35)/t20-,21+,23+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 10n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 after 30 mins by fluorometric assay


J Nat Prod 74: 102-5 (2011)


Article DOI: 10.1021/np100665j
BindingDB Entry DOI: 10.7270/Q2H70GT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (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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n/an/a 10n/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Inhibitory concentration against 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
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50026727
PNG
(CHEMBL3331469)
Show SMILES Cl.C(N(C1CNC1)c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H
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n/an/a 10n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay


ACS Med Chem Lett 5: 999-1004 (2014)


Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50089334
PNG
(CHEMBL3577939)
Show SMILES CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)N(C)C(C)C
Show InChI InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 54: 534-47 (2011)


Article DOI: 10.1021/jm1009082
BindingDB Entry DOI: 10.7270/Q2WH2Q7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50029559
PNG
(2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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n/an/a 11n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50174965
PNG
(5-Methylsulfamoyl-2,3-dihydro-benzofuran-2-carboxy...)
Show SMILES CNS(=O)(=O)c1ccc2OC(Cc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C23H29N3O5S/c1-24-32(29,30)19-8-9-21-17(12-19)13-22(31-21)23(28)25(2)20(16-6-4-3-5-7-16)15-26-11-10-18(27)14-26/h3-9,12,18,20,22,24,27H,10-11,13-15H2,1-2H3/t18-,20+,22?/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against CYP2D6


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 11n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 51: 2158-69 (2008)


Article DOI: 10.1021/jm701447v
BindingDB Entry DOI: 10.7270/Q29G5NPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50360603
PNG
(CHEMBL1933536)
Show SMILES Clc1ccc2[nH]c(cc2c1)C(=O)N1C[C@]2(CCN(C2)C2CCNC2)c2ccccc12
Show InChI InChI=1S/C24H25ClN4O/c25-17-5-6-20-16(11-17)12-21(27-20)23(30)29-15-24(19-3-1-2-4-22(19)29)8-10-28(14-24)18-7-9-26-13-18/h1-6,11-12,18,26-27H,7-10,13-15H2/t18?,24-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using dextromethorphan as substrate


Bioorg Med Chem Lett 22: 190-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.036
BindingDB Entry DOI: 10.7270/Q2CF9QJS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 14n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 expressed in baculovirus-infected insect microsomes


J Med Chem 51: 6138-49 (2008)


Article DOI: 10.1021/jm800683c
BindingDB Entry DOI: 10.7270/Q22J6BP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (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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n/an/a 14n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 expressed in insect microsomes


J Med Chem 51: 5064-74 (2008)


Article DOI: 10.1021/jm800377h
BindingDB Entry DOI: 10.7270/Q2Z89C75
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (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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n/an/a 14n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect microsomes


J Med Chem 54: 2307-19 (2011)


Article DOI: 10.1021/jm101470k
BindingDB Entry DOI: 10.7270/Q2765FM6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410855
PNG
(CIN-QUIN | QUINIDEX | QUINIDINE SULFATE)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[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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n/an/a 17n/an/an/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 17n/an/an/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 using MFC as substrate incubated for 40 mins by fluorimetry


Eur J Med Chem 117: 256-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.083
BindingDB Entry DOI: 10.7270/Q22V2J1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50166627
PNG
(2-(2-Aminomethyl-phenyl)-N-methyl-N-((S)-1-phenyl-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1CN
Show InChI InChI=1S/C22H29N3O/c1-24(22(26)15-19-11-5-6-12-20(19)16-23)21(17-25-13-7-8-14-25)18-9-3-2-4-10-18/h2-6,9-12,21H,7-8,13-17,23H2,1H3/t21-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50380508
PNG
(CHEMBL2018923)
Show SMILES COc1ccc2nc(SCc3cccc(c3)-c3ccccc3)[nH]c2c1
Show InChI InChI=1S/C21H18N2OS/c1-24-18-10-11-19-20(13-18)23-21(22-19)25-14-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a 20n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 17: 5989-6002 (2009)


Article DOI: 10.1016/j.bmc.2009.06.066
BindingDB Entry DOI: 10.7270/Q2WD40NV
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325211
PNG
(2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophe...)
Show SMILES CC(C)(C)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C24H21BrClN7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50089337
PNG
(CHEMBL3577940)
Show SMILES CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](CCc2ccccc2)C1
Show InChI InChI=1S/C28H36F3N3O2/c1-19(2)34(3)24-14-15-25(21(17-24)13-12-20-8-5-4-6-9-20)33-26(35)18-32-27(36)22-10-7-11-23(16-22)28(29,30)31/h4-11,16,19,21,24-25H,12-15,17-18H2,1-3H3,(H,32,36)(H,33,35)/t21-,24-,25+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325212
PNG
(2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-chloroph...)
Show SMILES FC(F)(F)C1(CCC1)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H17Cl3F3N7S/c26-15-4-2-14(3-5-15)21-17(11-37-13-32-12-33-37)20(36-38(21)19-7-6-16(27)10-18(19)28)22-34-35-23(39-22)24(8-1-9-24)25(29,30)31/h2-7,10,12-13H,1,8-9,11H2
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Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334766
PNG
(CHEMBL1642896 | cis-(2S,4S)-4-(3,4-dichlorophenyl)...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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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n/an/a 20n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system


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
3D Structure (crystal)
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