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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'albert' and Initial = 'c'   
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 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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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


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 (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


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 (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


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
Substance-K receptor


(Homo sapiens (Human))
BDBM50116638
PNG
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo...)
Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O
Show InChI InChI=1S/C33H35O8S/c1-3-37-32(34)30-23(2)40-33-31(42(30)35)29(39-21-26-17-11-6-12-18-26)28(38-20-25-15-9-5-10-16-25)27(41-33)22-36-19-24-13-7-4-8-14-24/h4-18,27-29,35H,3,19-22H2,1-2H3
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250n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116647
PNG
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo...)
Show SMILES CC1=C(C(=O)Oc2ccccc2)S(=O)C2=C(OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)O1
Show InChI InChI=1S/C37H35O8S/c1-26-34(36(38)44-30-20-12-5-13-21-30)46(39)35-33(42-24-29-18-10-4-11-19-29)32(41-23-28-16-8-3-9-17-28)31(45-37(35)43-26)25-40-22-27-14-6-2-7-15-27/h2-21,31-33,39H,22-25H2,1H3
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400n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (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


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
Substance-K receptor


(Homo sapiens (Human))
BDBM50116649
PNG
(7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-1...)
Show SMILES CCOC(=O)C1C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(=O)C2S1=O
Show InChI InChI=1S/C26H30O8S/c1-3-31-25(28)23-17(2)33-26-24(35(23)29)21(27)22(32-15-19-12-8-5-9-13-19)20(34-26)16-30-14-18-10-6-4-7-11-18/h4-13,17,20,22-24,26H,3,14-16H2,1-2H3
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790n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116645
PNG
((7,8-Bis-benzyloxy-6-benzyloxymethyl-1-oxo-3-pheny...)
Show SMILES O=C(C1=C(OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H37O7S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)49-42-41(50(40)44)39(47-28-32-20-10-3-11-21-32)38(46-27-31-18-8-2-9-19-31)35(48-42)29-45-26-30-16-6-1-7-17-30/h1-25,35,38-39,44H,26-29H2
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790n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116643
PNG
(7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8...)
Show SMILES CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2S1
Show InChI InChI=1S/C26H30O7S/c1-3-29-25(28)23-17(2)32-26-24(34-23)22(31-16-19-12-8-5-9-13-19)21(20(14-27)33-26)30-15-18-10-6-4-7-11-18/h4-13,20-22,24,26-27H,3,14-16H2,1-2H3
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4.00E+3n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116644
PNG
(7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-1-oxo-6...)
Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(CO)O2)S1=O
Show InChI InChI=1S/C26H29O8S/c1-3-30-25(28)23-17(2)33-26-24(35(23)29)22(32-16-19-12-8-5-9-13-19)21(20(14-27)34-26)31-15-18-10-6-4-7-11-18/h4-13,20-22,27,29H,3,14-16H2,1-2H3
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4.00E+3n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116651
PNG
((7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-p...)
Show SMILES O=C(C1=C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1(=O)=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H38O8S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)50-42-41(51(40,44)45)39(48-28-32-20-10-3-11-21-32)38(47-27-31-18-8-2-9-19-31)35(49-42)29-46-26-30-16-6-1-7-17-30/h1-25,35,38-39,41-42H,26-29H2
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5.01E+3n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116650
PNG
(7-Benzyloxy-8-hydroxy-6-hydroxymethyl-3-methyl-1-o...)
Show SMILES CCOC(=O)C1C(C)OC2OC(CO)C(OCc3ccccc3)C(=O)C2S1=O
Show InChI InChI=1S/C19H24O8S/c1-3-24-18(22)16-11(2)26-19-17(28(16)23)14(21)15(13(9-20)27-19)25-10-12-7-5-4-6-8-12/h4-8,11,13,15-17,19-20H,3,9-10H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116646
PNG
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8...)
Show SMILES CC1=C(SC2C(OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)O1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C37H36O7S/c1-26-34(36(38)43-30-20-12-5-13-21-30)45-35-33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(44-37(35)42-26)25-39-22-27-14-6-2-7-15-27/h2-21,31-33,35,37H,22-25H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116642
PNG
((7,8-Bis-benzyloxy-6-benzyloxymethyl-3-phenyl-6,7,...)
Show SMILES O=C(C1=C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H38O6S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)48-42-41(49-40)39(46-28-32-20-10-3-11-21-32)38(45-27-31-18-8-2-9-19-31)35(47-42)29-44-26-30-16-6-1-7-17-30/h1-25,35,38-39,41-42H,26-29H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116641
PNG
(7-Benzyloxy-8-hydroxy-6-hydroxymethyl-3-methyl-6,7...)
Show SMILES CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(O)C2S1
Show InChI InChI=1S/C19H24O7S/c1-3-23-18(22)16-11(2)25-19-17(27-16)14(21)15(13(9-20)26-19)24-10-12-7-5-4-6-8-12/h4-8,13-15,17,19-21H,3,9-10H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116640
PNG
(8-Benzyloxy-6-benzyloxymethyl-7-hydroxy-3-methyl-1...)
Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(O)C(COCc3ccccc3)O2)S1=O
Show InChI InChI=1S/C26H29O8S/c1-3-31-25(28)23-17(2)33-26-24(35(23)29)22(32-15-19-12-8-5-9-13-19)21(27)20(34-26)16-30-14-18-10-6-4-7-11-18/h4-13,20-22,27,29H,3,14-16H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116639
PNG
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8...)
Show SMILES CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1
Show InChI InChI=1S/C33H36O7S/c1-3-36-32(34)30-23(2)39-33-31(41-30)29(38-21-26-17-11-6-12-18-26)28(37-20-25-15-9-5-10-16-25)27(40-33)22-35-19-24-13-7-4-8-14-24/h4-18,27-29,31,33H,3,19-22H2,1-2H3
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1.26E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116648
PNG
(7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6...)
Show SMILES CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(O)C2S1
Show InChI InChI=1S/C26H30O7S/c1-3-30-25(28)23-17(2)32-26-24(34-23)21(27)22(31-15-19-12-8-5-9-13-19)20(33-26)16-29-14-18-10-6-4-7-11-18/h4-13,20-22,24,26-27H,3,14-16H2,1-2H3
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1.26E+4n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells


Bioorg Med Chem Lett 12: 2263-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00471-7
BindingDB Entry DOI: 10.7270/Q20864NT
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
Cytochrome P450 2D6 (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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n/an/a 56.1n/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
Cytochrome P450 2D6 (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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n/an/a 109n/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
Cytochrome P450 2D6 (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
UniProtKB/SwissProt

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PC cid
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UniChem

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Article
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n/an/a 900n/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