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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D4' AND taxid = 10116   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50367247
PNG
(QUININE | Quinamm | Quinsan | cid_3034034)
Show SMILES COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |THB:20:19:12.13:16.15,10:12:19.18:16.15|
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
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n/an/a 1.70E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 1.93E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		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 |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
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n/an/a 4.72E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)|
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat CYP2D4 measured after concurrent incubation

Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)|
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat CYP2D4 measured after compound pre-incubation

Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50426305
PNG
(ARTEMOTIL)
Show SMILES CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 |r|
Show InChI InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Division of Medicinal& Process Chemistry, Division of Parasitology, Division of Pharmacokinetics and Metabolism, and Sophisticated Analytical Instrument Facility, Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D4 in rat liver microsome using dextromethorphan as substrate by HPLC-PDA analysis

ACS Med Chem Lett 4: 165-9 (2013)


Article DOI: 10.1021/ml300188t
BindingDB Entry DOI: 10.7270/Q2V1264R
More data for this
Ligand-Target Pair
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM36108
PNG
((R)-propranolol)
Show SMILES CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1
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n/an/a 1.17E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50246936
PNG
((-)-(S)-Propranolol | 1-(ISOPROPYLAMINO)-3-(1-NAPH...)
Show SMILES CC(C)NC[C@H](O)COc1cccc2ccccc12 |r|
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50366613
PNG
(DEXTROMETHORPHAN)
Show SMILES COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 |r,THB:17:16:5.18.6:8|
Show InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
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n/an/a 1.36E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50122613
PNG
(3,4-dihydroisoquinoline-2(1H)-carboximidamide | CH...)
Show SMILES NC(=N)N1CCc2ccccc2C1
Show InChI InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
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n/an/a 7.47E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50240908
PNG
(CHEMBL170988 | N''-[(E)-amino(imino)methyl]-N-(2-p...)
Show SMILES NC(=N)N=C(N)NCCc1ccccc1 |w:3.2|
Show InChI InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
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n/an/a 8.33E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50122614
PNG
(4-Dimethylaminomethyl-7-methoxy-chromen-2-one | CH...)
Show SMILES COc1ccc2c(CN(C)C)cc(=O)oc2c1
Show InChI InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3
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n/an/a 1.18E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50122615
PNG
(CHEMBL2373353 | Dodecahydro-7,14-methano-dipyrido[...)
Show SMILES [H][C@]12CN3CCCCC3[C@]([H])(CN3CCCCC13)C2
Show InChI InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13?,14?,15?/m0/s1
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n/an/a 1.49E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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
Cytochrome P450 2D4


(Rattus norvegicus)		BDBM50019351
PNG
((-)-Codeine | (Codeine) | (codeine)10-methoxy-4-me...)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C |r,c:9|
Show InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
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n/an/a 2.22E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae

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