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Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'owen' and Initial = 'cp'   
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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 0.0650n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the enzyme estrone sulfatase was determined

Bioorg Med Chem Lett 12: 1343-6 (2002)


BindingDB Entry DOI: 10.7270/Q23N23X6
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 0.0650n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 8n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50078543
PNG
(CHEMBL44459 | Sulfamic acid 4-(2-tetradecanoylamin...)
Show SMILES CCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C22H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)24-19-18-20-14-16-21(17-15-20)28-29(23,26)27/h14-17H,2-13,18-19H2,1H3,(H,24,25)(H2,23,26,27)
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n/an/a 56n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against estrone sulfatase enzyme

Bioorg Med Chem Lett 12: 1343-6 (2002)


BindingDB Entry DOI: 10.7270/Q23N23X6
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibitory concentration against estrone sulfatase

Bioorg Med Chem Lett 11: 899-902 (2001)


BindingDB Entry DOI: 10.7270/Q25M6678
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Aromatase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50139114
PNG
(4-Sulfamoyloxy-benzoic acid cyclooctyl ester | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(=O)OC1CCCCCCC1
Show InChI InChI=1S/C15H21NO5S/c16-22(18,19)21-14-10-8-12(9-11-14)15(17)20-13-6-4-2-1-3-5-7-13/h8-11,13H,1-7H2,(H2,16,18,19)
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n/an/a 170n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase

Bioorg Med Chem Lett 14: 605-9 (2004)


BindingDB Entry DOI: 10.7270/Q2H132K6
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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 |r|
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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 210n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against estrone sulfatase enzyme

Bioorg Med Chem Lett 12: 1343-6 (2002)


BindingDB Entry DOI: 10.7270/Q23N23X6
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 210n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase

Bioorg Med Chem Lett 14: 605-9 (2004)


BindingDB Entry DOI: 10.7270/Q2H132K6
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))		BDBM50191795
PNG
(CHEMBL386256 | N-3-(4-bromophenyl)propyl imidazole)
Show SMILES Brc1ccc(CCCn2ccnc2)cc1
Show InChI InChI=1S/C12H13BrN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
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n/an/a 330n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of rat testis 17,20 lyase component of P450-17alpha

Bioorg Med Chem Lett 16: 4752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.092
BindingDB Entry DOI: 10.7270/Q2P55N43
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50051829
PNG
(4-methyl-2-oxo-2H-chromen-7-yl sulfamate | CHEMBL1...)
Show SMILES Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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n/an/a 380n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
In vitro inhibition of estrone sulfatase.

Bioorg Med Chem Lett 12: 1279-82 (2002)


BindingDB Entry DOI: 10.7270/Q2MC90K1
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)

Bioorg Med Chem Lett 11: 2525-8 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 12: 2391-4 (2002)


BindingDB Entry DOI: 10.7270/Q2S75GV2
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50139113
PNG
(4-Sulfamoyloxy-benzoic acid cycloheptyl ester | CH...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(=O)OC1CCCCCC1
Show InChI InChI=1S/C14H19NO5S/c15-21(17,18)20-13-9-7-11(8-10-13)14(16)19-12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H2,15,17,18)
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase

Bioorg Med Chem Lett 14: 605-9 (2004)


BindingDB Entry DOI: 10.7270/Q2H132K6
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of Estrone sulfatase

Bioorg Med Chem Lett 11: 841-4 (2001)


BindingDB Entry DOI: 10.7270/Q2JW8FFS
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase

Bioorg Med Chem Lett 14: 605-9 (2004)


BindingDB Entry DOI: 10.7270/Q2H132K6
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))		BDBM50191792
PNG
(1-(3-(4-chlorophenyl)propyl)-1H-imidazole | CHEMBL...)
Show SMILES Clc1ccc(CCCn2ccnc2)cc1
Show InChI InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
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n/an/a 550n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of rat testis 17,20 lyase component of P450-17alpha

Bioorg Med Chem Lett 16: 4752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.092
BindingDB Entry DOI: 10.7270/Q2P55N43
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Aromatase


(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
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50078542
PNG
(CHEMBL26036 | Sulfamic acid 5,6,7,8-tetrahydro-nap...)
Show SMILES NS(=O)(=O)Oc1ccc2CCCCc2c1
Show InChI InChI=1S/C10H13NO3S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H2,11,12,13)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
Aromatase


(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
Steroid 17-alpha-hydroxylase/17,20 lyase


(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
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