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PubMed code 19608417

Compile data set for download or QSAR
Found 26 hits of Enzyme Inhibition Constant Data   
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 17A1


(Rattus norvegicus (Rat))
BDBM50296974
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-iodobenzenesu...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13IN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 65.1n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50188097
PNG
(1-(4-Chlorobenzyl)-1H-imidazole | CHEMBL441367)
Show SMILES Clc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9ClN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
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n/an/a 70n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296973
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-bromobenzenes...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13BrN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 70.4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296970
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-nitrobenzenes...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13N3O5S/c20-19(21)14-3-7-16(8-4-14)25(22,23)24-15-5-1-13(2-6-15)11-18-10-9-17-12-18/h1-10,12H,11H2
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n/an/a 85n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296972
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-chlorobenzene...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13ClN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 98.7n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296975
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-methoxybenzen...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H16N2O4S/c1-22-15-6-8-17(9-7-15)24(20,21)23-16-4-2-14(3-5-16)12-19-11-10-18-13-19/h2-11,13H,12H2,1H3
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n/an/a 101n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50188093
PNG
(1-(4-Nitro-benzyl)-1H-imidazole | 1-(4-nitrobenzyl...)
Show SMILES [O-][N+](=O)c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a 130n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296971
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-fluorobenzene...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13FN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 210n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296969
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-methylbenzene...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H16N2O3S/c1-14-2-8-17(9-3-14)23(20,21)22-16-6-4-15(5-7-16)12-19-11-10-18-13-19/h2-11,13H,12H2,1H3
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n/an/a 230n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296976
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-(trifluoromet...)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H13F3N2O3S/c18-17(19,20)14-3-7-16(8-4-14)26(23,24)25-15-5-1-13(2-6-15)11-22-10-9-21-12-22/h1-10,12H,11H2
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n/an/a 291n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50188085
PNG
(1-(4-Fluorobenzyl)-1H-imidazole | CHEMBL377770)
Show SMILES Fc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9FN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
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n/an/a 880n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50008733
PNG
(1-(4-Cyanobenzyl)-1H-imidazole | 4-((1H-imidazol-1...)
Show SMILES N#Cc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50188092
PNG
(1-(4-iodobenzyl)-1H-imidazole | 4-iodobenzyl imida...)
Show SMILES Ic1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9IN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
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n/an/a 1.58E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
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-/m1/s1
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n/an/a 1.66E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
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-/m1/s1
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n/an/a 3.76E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296973
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-bromobenzenes...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13BrN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 4.84E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296975
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-methoxybenzen...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H16N2O4S/c1-22-15-6-8-17(9-7-15)24(20,21)23-16-4-2-14(3-5-16)12-19-11-10-18-13-19/h2-11,13H,12H2,1H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296972
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-chlorobenzene...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13ClN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 6.85E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296970
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-nitrobenzenes...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13N3O5S/c20-19(21)14-3-7-16(8-4-14)25(22,23)24-15-5-1-13(2-6-15)11-18-10-9-17-12-18/h1-10,12H,11H2
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n/an/a 6.88E+3n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296974
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-iodobenzenesu...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13IN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50188092
PNG
(1-(4-iodobenzyl)-1H-imidazole | 4-iodobenzyl imida...)
Show SMILES Ic1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9IN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
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n/an/a 1.01E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296971
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-fluorobenzene...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C16H13FN2O3S/c17-14-3-7-16(8-4-14)23(20,21)22-15-5-1-13(2-6-15)11-19-10-9-18-12-19/h1-10,12H,11H2
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n/an/a 1.59E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50188087
PNG
(1-(4-methyl-benzyl)-1H-imidazole | 1-(4-methylbenz...)
Show SMILES Cc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C11H12N2/c1-10-2-4-11(5-3-10)8-13-7-6-12-9-13/h2-7,9H,8H2,1H3
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n/an/a 2.45E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296969
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-methylbenzene...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H16N2O3S/c1-14-2-8-17(9-3-14)23(20,21)22-16-6-4-15(5-7-16)12-19-11-10-18-13-19/h2-11,13H,12H2,1H3
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n/an/a 2.52E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50296976
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-(trifluoromet...)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C17H13F3N2O3S/c18-17(19,20)14-3-7-16(8-4-14)26(23,24)25-15-5-1-13(2-6-15)11-22-10-9-21-12-22/h1-10,12H,11H2
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n/an/a 6.49E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 7.06E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%