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PubMed code 20675132

Compile data set for download or QSAR
Found 24 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))
BDBM50325328
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl biphenyl-4-sulf...)
Show SMILES O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H18N2O3S/c25-28(26,22-12-8-20(9-13-22)19-4-2-1-3-5-19)27-21-10-6-18(7-11-21)16-24-15-14-23-17-24/h1-15,17H,16H2
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n/an/a 10n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 14n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325329
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-ethylbenzenes...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C18H18N2O3S/c1-2-15-5-9-18(10-6-15)24(21,22)23-17-7-3-16(4-8-17)13-20-12-11-19-14-20/h3-12,14H,2,13H2,1H3
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n/an/a 20n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325330
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-propylbenzene...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C19H20N2O3S/c1-2-3-16-6-10-19(11-7-16)25(22,23)24-18-8-4-17(5-9-18)14-21-13-12-20-15-21/h4-13,15H,2-3,14H2,1H3
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n/an/a 30n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 30n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 34n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 40n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325331
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-butylbenzenes...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C20H22N2O3S/c1-2-3-4-17-7-11-20(12-8-17)26(23,24)25-19-9-5-18(6-10-19)15-22-14-13-21-16-22/h5-14,16H,2-4,15H2,1H3
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n/an/a 40n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325331
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-butylbenzenes...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C20H22N2O3S/c1-2-3-4-17-7-11-20(12-8-17)26(23,24)25-19-9-5-18(6-10-19)15-22-14-13-21-16-22/h5-14,16H,2-4,15H2,1H3
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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 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325328
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl biphenyl-4-sulf...)
Show SMILES O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H18N2O3S/c25-28(26,22-12-8-20(9-13-22)19-4-2-1-3-5-19)27-21-10-6-18(7-11-21)16-24-15-14-23-17-24/h1-15,17H,16H2
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n/an/a 100n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325329
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-ethylbenzenes...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C18H18N2O3S/c1-2-15-5-9-18(10-6-15)24(21,22)23-17-7-3-16(4-8-17)13-20-12-11-19-14-20/h3-12,14H,2,13H2,1H3
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n/an/a 110n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325332
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-pentylbenzene...)
Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C21H24N2O3S/c1-2-3-4-5-18-8-12-21(13-9-18)27(24,25)26-20-10-6-19(7-11-20)16-23-15-14-22-17-23/h6-15,17H,2-5,16H2,1H3
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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 17alpha-hydroxylase activity of rat testicular microsomal P450-17alpha


Bioorg Med Chem Lett 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325332
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-pentylbenzene...)
Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C21H24N2O3S/c1-2-3-4-5-18-8-12-21(13-9-18)27(24,25)26-20-10-6-19(7-11-20)16-23-15-14-22-17-23/h6-15,17H,2-5,16H2,1H3
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n/an/a 160n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 164n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 200n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 206n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 730n/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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 1.04E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50325330
PNG
(4-((1H-imidazol-1-yl)methyl)phenyl 4-propylbenzene...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C19H20N2O3S/c1-2-3-16-6-10-19(11-7-16)25(22,23)24-18-8-4-17(5-9-18)14-21-13-12-20-15-21/h4-13,15H,2-3,14H2,1H3
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n/an/a 1.21E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50188086
PNG
(4-((1H-imidazol-1-yl)methyl)phenol | 4-Imidazol-1-...)
Show SMILES Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H10N2O/c13-10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8,13H,7H2
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n/an/a 1.47E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50188086
PNG
(4-((1H-imidazol-1-yl)methyl)phenol | 4-Imidazol-1-...)
Show SMILES Oc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H10N2O/c13-10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8,13H,7H2
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n/an/a 2.50E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
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 2.66E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM7887
PNG
(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
Show SMILES C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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n/an/a>3.00E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM7887
PNG
(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
Show SMILES C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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Article
PubMed
n/an/a>3.00E+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 20: 5345-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.100
BindingDB Entry DOI: 10.7270/Q2DF6RF1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%