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PubMed code 16420060

Compile data set for download or QSAR
Found 12 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
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180899
PNG
(CHEMBL201138 | {4-[4-(4-bromophenoxy)benzoyl]pheny...)
Show SMILES OC(=O)Cc1ccc(cc1)C(=O)c1ccc(Oc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C21H15BrO4/c22-17-7-11-19(12-8-17)26-18-9-5-16(6-10-18)21(25)15-3-1-14(2-4-15)13-20(23)24/h1-12H,13H2,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180895
PNG
(4-(4-phenoxybenzoyl)phenylacetic acid | CHEMBL3700...)
Show SMILES OC(=O)Cc1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H16O4/c22-20(23)14-15-6-8-16(9-7-15)21(24)17-10-12-19(13-11-17)25-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,23)
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n/an/a 23n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180893
PNG
((3-methyl-4-(4-phenoxybenzoyl)phenyl)acetic acid |...)
Show SMILES Cc1cc(CC(O)=O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)
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n/an/a 27n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180898
PNG
((3-fluoro-4-(4-phenoxybenzoyl)phenyl)acetic acid |...)
Show SMILES OC(=O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)c(F)c1
Show InChI InChI=1S/C21H15FO4/c22-19-12-14(13-20(23)24)6-11-18(19)21(25)15-7-9-17(10-8-15)26-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,24)
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n/an/a 45n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180894
PNG
(4-(4-Phenoxy-benzoyl)-benzoic acid | 4-(4-phenoxyb...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H14O4/c21-19(14-6-8-16(9-7-14)20(22)23)15-10-12-18(13-11-15)24-17-4-2-1-3-5-17/h1-13H,(H,22,23)
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n/an/a 53n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180896
PNG
(4-(4-{[2,5-bis(trifluoromethyl)benzyl]oxy}benzoyl)...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(OCc2cc(ccc2C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C23H14F6O4/c24-22(25,26)17-7-10-19(23(27,28)29)16(11-17)12-33-18-8-5-14(6-9-18)20(30)13-1-3-15(4-2-13)21(31)32/h1-11H,12H2,(H,31,32)
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n/an/a 113n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180901
PNG
(4-[4-benzyloxy)benzoyl]benzoic acid | CHEMBL202871)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H16O4/c22-20(16-6-8-18(9-7-16)21(23)24)17-10-12-19(13-11-17)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,24)
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n/an/a 119n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180902
PNG
(4-[3-(benzyloxy)benzoyl]benzoic acid | CHEMBL38264...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C21H16O4/c22-20(16-9-11-17(12-10-16)21(23)24)18-7-4-8-19(13-18)25-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,24)
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n/an/a 131n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180903
PNG
((E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic acid | C...)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H16O4/c23-21(24)15-8-16-6-9-17(10-7-16)22(25)18-11-13-20(14-12-18)26-19-4-2-1-3-5-19/h1-15H,(H,23,24)/b15-8+
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n/an/a 470n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180897
PNG
(4-[4-(benzhydryloxy)benzoyl]benzoic acid | CHEMBL2...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(OC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H20O4/c28-25(19-11-13-23(14-12-19)27(29)30)20-15-17-24(18-16-20)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,(H,29,30)
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n/an/a 790n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Rattus norvegicus)		BDBM50180893
PNG
((3-methyl-4-(4-phenoxybenzoyl)phenyl)acetic acid |...)
Show SMILES Cc1cc(CC(O)=O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)
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n/an/a 1.45E+3n/an/an/an/a6.6n/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-androstenedione from 5alpha reductase1 in rat ventral prostrate homogenate at pH 6.6

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50180900
PNG
(3-[4-(4-phenoxybenzoyl)phenyl]propanoic acid | CHE...)
Show SMILES OC(=O)CCc1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H18O4/c23-21(24)15-8-16-6-9-17(10-7-16)22(25)18-11-13-20(14-12-18)26-19-4-2-1-3-5-19/h1-7,9-14H,8,15H2,(H,23,24)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Displacement of [3H]-[1beta,2beta]-testosterone from 5alpha reductase2 in human prostrate homogenate

J Med Chem 49: 748-59 (2006)


Article DOI: 10.1021/jm050728w
BindingDB Entry DOI: 10.7270/Q2VQ3285
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%