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PubMed code 15615528

Compile data set for download or QSAR
Found 50 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
Aromatase


(Homo sapiens (Human))
BDBM9475
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-phenoxy-2H-chromen-2-...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
Show InChI InChI=1S/C19H14N2O3/c22-19-10-14(12-21-9-8-20-13-21)17-7-6-16(11-18(17)24-19)23-15-4-2-1-3-5-15/h1-11,13H,12H2
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PubMed
n/an/a 51n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9465
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-imidazole | CHEMBL...)
Show SMILES c1cn(cn1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C22H16N2/c1-2-8-17(9-3-1)22(24-15-14-23-16-24)20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-16H
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PubMed
n/an/a 74n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9483
PNG
(3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-c...)
Show SMILES COc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
Show InChI InChI=1S/C20H16N2O3/c1-24-15-7-8-16-18(11-15)25-20(23)17(12-22-10-9-21-13-22)19(16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
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n/an/a 106n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM8935
PNG
(5-[(6-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)...)
Show SMILES COc1ccc2C(C)=C(Cc3cnc[nH]3)CCc2c1 |t:7|
Show InChI InChI=1S/C16H18N2O/c1-11-12(7-14-9-17-10-18-14)3-4-13-8-15(19-2)5-6-16(11)13/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
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n/an/a 110n/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9477
PNG
(6-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1ccc2cc(Cn3ccnc3)ccc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-4-2-11-7-10(1-3-12(11)17-13)8-15-6-5-14-9-15/h1-7,9H,8H2
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n/an/a 144n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9485
PNG
(7-(benzyloxy)-4-(1H-imidazol-1-ylmethyl)-2H-chrome...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
Show InChI InChI=1S/C20H16N2O3/c23-20-10-16(12-22-9-8-21-14-22)18-7-6-17(11-19(18)25-20)24-13-15-4-2-1-3-5-15/h1-11,14H,12-13H2
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n/an/a 150n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9476
PNG
(5-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1cc(Cn2ccnc2)c2ccc(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-11-6-10(8-16-5-4-15-9-16)12-2-3-14(17)19-13(12)7-11/h2-7,9H,8H2,1H3
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n/an/a 168n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9471
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-11-2-3-12-10(8-16-5-4-15-9-16)6-14(17)19-13(12)7-11/h2-7,9H,8H2,1H3
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n/an/a 280n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9478
PNG
(7-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1ccc2ccc(Cn3ccnc3)cc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-4-3-11-2-1-10(7-12(11)17-13)8-15-6-5-14-9-15/h1-7,9H,8H2
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n/an/a 680n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9473
PNG
(4-[2-(1H-Imidazol-1-yl)ethoxy]-2H-chromen-2-one | ...)
Show SMILES O=c1cc(OCCn2ccnc2)c2ccccc2o1
Show InChI InChI=1S/C14H12N2O3/c17-14-9-13(11-3-1-2-4-12(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
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n/an/a 760n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9486
PNG
(6-(1H-Imidazol-1-ylmethyl)-2H-chrome-2-thione | 6-...)
Show SMILES S=c1ccc2cc(Cn3ccnc3)ccc2o1
Show InChI InChI=1S/C13H10N2OS/c17-13-4-2-11-7-10(1-3-12(11)16-13)8-15-6-5-14-9-15/h1-7,9H,8H2
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n/an/a 1.13E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9470
PNG
(4-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccccc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-7-10(8-15-6-5-14-9-15)11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
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n/an/a 2.10E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9469
PNG
(3-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2cc(Cn3ccnc3)c(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-12-3-2-10-6-11(8-16-5-4-15-9-16)14(17)19-13(10)7-12/h2-7,9H,8H2,1H3
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n/an/a 2.82E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9462
PNG
(1-{2-methyl-5H-indeno[1,2-d]pyrimidin-5-yl}-1H-imi...)
Show SMILES Cc1ncc2C(c3ccccc3-c2n1)n1ccnc1
Show InChI InChI=1S/C15H12N4/c1-10-17-8-13-14(18-10)11-4-2-3-5-12(11)15(13)19-7-6-16-9-19/h2-9,15H,1H3
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n/an/a 2.85E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9464
PNG
(1-(9H-Fluoren-9-yl)-1H-imidazole | CHEMBL225447 | ...)
Show SMILES c1cn(cn1)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C16H12N2/c1-3-7-14-12(5-1)13-6-2-4-8-15(13)16(14)18-10-9-17-11-18/h1-11,16H
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n/an/a 2.85E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9472
PNG
(7-Methoxy-4-(1H-1,2,4-triazol-1-ylmethyl)-2H-chrom...)
Show SMILES COc1ccc2c(Cn3cncn3)cc(=O)oc2c1
Show InChI InChI=1S/C13H11N3O3/c1-18-10-2-3-11-9(6-16-8-14-7-15-16)4-13(17)19-12(11)5-10/h2-5,7-8H,6H2,1H3
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n/an/a 3.60E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9468
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-1,2,4-triazole | C...)
Show SMILES c1ncn(n1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-22-14-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/a 4.00E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9482
PNG
(4-(1H-Imidazol-1-ylmethyl)-3-phenyl-2H-chromen-2-o...)
Show SMILES O=c1oc2ccccc2c(Cn2ccnc2)c1-c1ccccc1
Show InChI InChI=1S/C19H14N2O2/c22-19-18(14-6-2-1-3-7-14)16(12-21-11-10-20-13-21)15-8-4-5-9-17(15)23-19/h1-11,13H,12H2
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n/an/a 5.13E+3n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM8935
PNG
(5-[(6-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)...)
Show SMILES COc1ccc2C(C)=C(Cc3cnc[nH]3)CCc2c1 |t:7|
Show InChI InChI=1S/C16H18N2O/c1-11-12(7-14-9-17-10-18-14)3-4-13-8-15(19-2)5-6-16(11)13/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
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n/an/a 1.70E+4n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9463
PNG
(3-(1H-Imidazol-1-ylmethyl)-5H-indeno[1,2-c]pyridaz...)
Show SMILES O=C1c2ccccc2-c2nnc(Cn3ccnc3)cc12
Show InChI InChI=1S/C15H10N4O/c20-15-12-4-2-1-3-11(12)14-13(15)7-10(17-18-14)8-19-6-5-16-9-19/h1-7,9H,8H2
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n/an/a 2.66E+4n/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9480
PNG
(7-[2-(1H-Imidazol-1-yl)ethoxy]-2H-chromen-2-one | ...)
Show SMILES O=c1ccc2ccc(OCCn3ccnc3)cc2o1
Show InChI InChI=1S/C14H12N2O3/c17-14-4-2-11-1-3-12(9-13(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9481
PNG
(8-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2ccc(=O)oc2c1Cn1ccnc1
Show InChI InChI=1S/C14H12N2O3/c1-18-12-4-2-10-3-5-13(17)19-14(10)11(12)8-16-7-6-15-9-16/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9483
PNG
(3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-c...)
Show SMILES COc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
Show InChI InChI=1S/C20H16N2O3/c1-24-15-7-8-16-18(11-15)25-20(23)17(12-22-10-9-21-13-22)19(16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9484
PNG
(7-methoxy-4-(pyridin-4-yl)-2H-chromen-2-one | Coum...)
Show SMILES COc1ccc2c(cc(=O)oc2c1)-c1ccncc1
Show InChI InChI=1S/C15H11NO3/c1-18-11-2-3-12-13(10-4-6-16-7-5-10)9-15(17)19-14(12)8-11/h2-9H,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9485
PNG
(7-(benzyloxy)-4-(1H-imidazol-1-ylmethyl)-2H-chrome...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
Show InChI InChI=1S/C20H16N2O3/c23-20-10-16(12-22-9-8-21-14-22)18-7-6-17(11-19(18)25-20)24-13-15-4-2-1-3-5-15/h1-11,14H,12-13H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9463
PNG
(3-(1H-Imidazol-1-ylmethyl)-5H-indeno[1,2-c]pyridaz...)
Show SMILES O=C1c2ccccc2-c2nnc(Cn3ccnc3)cc12
Show InChI InChI=1S/C15H10N4O/c20-15-12-4-2-1-3-11(12)14-13(15)7-10(17-18-14)8-19-6-5-16-9-19/h1-7,9H,8H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9475
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-phenoxy-2H-chromen-2-...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
Show InChI InChI=1S/C19H14N2O3/c22-19-10-14(12-21-9-8-20-13-21)17-7-6-16(11-18(17)24-19)23-15-4-2-1-3-5-15/h1-11,13H,12H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9467
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-1,2,3-triazole | F...)
Show SMILES c1cn(nn1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-14-22-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9465
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-imidazole | CHEMBL...)
Show SMILES c1cn(cn1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C22H16N2/c1-2-8-17(9-3-1)22(24-15-14-23-16-24)20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-16H
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9476
PNG
(5-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1cc(Cn2ccnc2)c2ccc(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-11-6-10(8-16-5-4-15-9-16)12-2-3-14(17)19-13(12)7-11/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9473
PNG
(4-[2-(1H-Imidazol-1-yl)ethoxy]-2H-chromen-2-one | ...)
Show SMILES O=c1cc(OCCn2ccnc2)c2ccccc2o1
Show InChI InChI=1S/C14H12N2O3/c17-14-9-13(11-3-1-2-4-12(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9472
PNG
(7-Methoxy-4-(1H-1,2,4-triazol-1-ylmethyl)-2H-chrom...)
Show SMILES COc1ccc2c(Cn3cncn3)cc(=O)oc2c1
Show InChI InChI=1S/C13H11N3O3/c1-18-10-2-3-11-9(6-16-8-14-7-15-16)4-13(17)19-12(11)5-10/h2-5,7-8H,6H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9470
PNG
(4-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccccc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-7-10(8-15-6-5-14-9-15)11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9481
PNG
(8-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2ccc(=O)oc2c1Cn1ccnc1
Show InChI InChI=1S/C14H12N2O3/c1-18-12-4-2-10-3-5-13(17)19-14(10)11(12)8-16-7-6-15-9-16/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9480
PNG
(7-[2-(1H-Imidazol-1-yl)ethoxy]-2H-chromen-2-one | ...)
Show SMILES O=c1ccc2ccc(OCCn3ccnc3)cc2o1
Show InChI InChI=1S/C14H12N2O3/c17-14-4-2-11-1-3-12(9-13(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9479
PNG
(7-(1H-1,2,4-Triazol-1-ylmethyl)-2H-chromen-2-one |...)
Show SMILES O=c1ccc2ccc(Cn3cncn3)cc2o1
Show InChI InChI=1S/C12H9N3O2/c16-12-4-3-10-2-1-9(5-11(10)17-12)6-15-8-13-7-14-15/h1-5,7-8H,6H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9469
PNG
(3-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2cc(Cn3ccnc3)c(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-12-3-2-10-6-11(8-16-5-4-15-9-16)14(17)19-13(10)7-12/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9468
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-1,2,4-triazole | C...)
Show SMILES c1ncn(n1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-22-14-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9462
PNG
(1-{2-methyl-5H-indeno[1,2-d]pyrimidin-5-yl}-1H-imi...)
Show SMILES Cc1ncc2C(c3ccccc3-c2n1)n1ccnc1
Show InChI InChI=1S/C15H12N4/c1-10-17-8-13-14(18-10)11-4-2-3-5-12(11)15(13)19-7-6-16-9-19/h2-9,15H,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9479
PNG
(7-(1H-1,2,4-Triazol-1-ylmethyl)-2H-chromen-2-one |...)
Show SMILES O=c1ccc2ccc(Cn3cncn3)cc2o1
Show InChI InChI=1S/C12H9N3O2/c16-12-4-3-10-2-1-9(5-11(10)17-12)6-15-8-13-7-14-15/h1-5,7-8H,6H2
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9482
PNG
(4-(1H-Imidazol-1-ylmethyl)-3-phenyl-2H-chromen-2-o...)
Show SMILES O=c1oc2ccccc2c(Cn2ccnc2)c1-c1ccccc1
Show InChI InChI=1S/C19H14N2O2/c22-19-18(14-6-2-1-3-7-14)16(12-21-11-10-20-13-21)15-8-4-5-9-17(15)23-19/h1-11,13H,12H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9477
PNG
(6-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1ccc2cc(Cn3ccnc3)ccc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-4-2-11-7-10(1-3-12(11)17-13)8-15-6-5-14-9-15/h1-7,9H,8H2
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9474
PNG
(4-[2-(1H-Imidazol-1-yl)ethoxy]-7-methoxy-2H-chrome...)
Show SMILES COc1ccc2c(OCCn3ccnc3)cc(=O)oc2c1
Show InChI InChI=1S/C15H14N2O4/c1-19-11-2-3-12-13(9-15(18)21-14(12)8-11)20-7-6-17-5-4-16-10-17/h2-5,8-10H,6-7H2,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9486
PNG
(6-(1H-Imidazol-1-ylmethyl)-2H-chrome-2-thione | 6-...)
Show SMILES S=c1ccc2cc(Cn3ccnc3)ccc2o1
Show InChI InChI=1S/C13H10N2OS/c17-13-4-2-11-7-10(1-3-12(11)16-13)8-15-6-5-14-9-15/h1-7,9H,8H2
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University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9471
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-methoxy-2H-chromen-2-...)
Show SMILES COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1
Show InChI InChI=1S/C14H12N2O3/c1-18-11-2-3-12-10(8-16-5-4-15-9-16)6-14(17)19-13(12)7-11/h2-7,9H,8H2,1H3
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9484
PNG
(7-methoxy-4-(pyridin-4-yl)-2H-chromen-2-one | Coum...)
Show SMILES COc1ccc2c(cc(=O)oc2c1)-c1ccncc1
Show InChI InChI=1S/C15H11NO3/c1-18-11-2-3-12-13(10-4-6-16-7-5-10)9-15(17)19-14(12)8-11/h2-9H,1H3
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9466
PNG
(4-(9-Phenyl-9H-fluoren-9-yl)-4H-1,2,4-triazole | F...)
Show SMILES c1nncn1C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-14-22-23-15-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9466
PNG
(4-(9-Phenyl-9H-fluoren-9-yl)-4H-1,2,4-triazole | F...)
Show SMILES c1nncn1C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-14-22-23-15-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/a7.430



University of Bari



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta, 2beta-3H] testosterone or [1beta-3H] androstenedione during aroma...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9467
PNG
(1-(9-Phenyl-9H-fluoren-9-yl)-1H-1,2,3-triazole | F...)
Show SMILES c1cn(nn1)C1(c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H15N3/c1-2-8-16(9-3-1)21(24-15-14-22-23-24)19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-15H
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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM9478
PNG
(7-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one | CHEM...)
Show SMILES O=c1ccc2ccc(Cn3ccnc3)cc2o1
Show InChI InChI=1S/C13H10N2O2/c16-13-4-3-11-2-1-10(7-12(11)17-13)8-15-6-5-14-9-15/h1-7,9H,8H2
PDB

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n/an/an/an/an/an/an/an/an/a



University of Bari



Assay Description
The 17 alpha-hydroxylase activity of CYP 17 was determined by measuring the conversion of progesterone into 17 alpha-hydroxyprogesterone and the bypr...


J Med Chem 47: 6792-803 (2004)


Article DOI: 10.1021/jm049535j
BindingDB Entry DOI: 10.7270/Q2MS3R0C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%