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21 molecules are shown

Compile data set for download or QSAR
Wt: 296.2
BDBM50205112
Wt: 309.6
BDBM50205113
Wt: 289.2
BDBM50205114
Wt: 291.6
BDBM50205096
Wt: 257.2
BDBM50205105
Wt: 271.2
BDBM50205115
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50205112,50205113,50205114,50205096,50205105,50205115   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50205114
PNG
(2-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(F)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12FN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205096
PNG
(2-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1)c2=O
Show InChI InChI=1S/C13H10ClN3O3/c14-9-5-8(2-1-7(9)6-15)17-12(19)11-10(18)3-4-16(11)13(17)20/h1-2,5,10,18-19H,3-4H2/t10-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205113
PNG
(2-chloro-3-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1F)c2=O
Show InChI InChI=1S/C13H9ClFN3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205112
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(ccc(C#N)c1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12N4O3/c1-8-10(7-17)9(6-16)2-3-11(8)19-14(21)13-12(20)4-5-18(13)15(19)22/h2-3,12,20-21H,4-5H2,1H3/t12-/m1/s1
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8n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205115
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1cc(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H13N3O3/c1-8-6-9(7-15)2-3-10(8)17-13(19)12-11(18)4-5-16(12)14(17)20/h2-3,6,11,18-19H,4-5H2,1H3/t11-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205105
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(cc1)C#N)c2=O
Show InChI InChI=1S/C13H11N3O3/c14-7-8-1-3-9(4-2-8)16-12(18)11-10(17)5-6-15(11)13(16)19/h1-4,10,17-18H,5-6H2/t10-/m1/s1
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34n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205096
PNG
(2-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1)c2=O
Show InChI InChI=1S/C13H10ClN3O3/c14-9-5-8(2-1-7(9)6-15)17-12(19)11-10(18)3-4-16(11)13(17)20/h1-2,5,10,18-19H,3-4H2/t10-/m1/s1
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n/an/an/an/a 2.80n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205112
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1c(ccc(C#N)c1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C15H12N4O3/c1-8-10(7-17)9(6-16)2-3-11(8)19-14(21)13-12(20)4-5-18(13)15(19)22/h2-3,12,20-21H,4-5H2,1H3/t12-/m1/s1
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n/an/an/an/a 2.20n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205105
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(cc1)C#N)c2=O
Show InChI InChI=1S/C13H11N3O3/c14-7-8-1-3-9(4-2-8)16-12(18)11-10(17)5-6-15(11)13(16)19/h1-4,10,17-18H,5-6H2/t10-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205115
PNG
(4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydro-1H-pyrr...)
Show SMILES Cc1cc(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H13N3O3/c1-8-6-9(7-15)2-3-10(8)17-13(19)12-11(18)4-5-16(12)14(17)20/h2-3,6,11,18-19H,4-5H2,1H3/t11-/m1/s1
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PubMed
n/an/an/an/a 52n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205113
PNG
(2-chloro-3-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c(Cl)c1F)c2=O
Show InChI InChI=1S/C13H9ClFN3O3/c14-9-6(5-16)1-2-7(10(9)15)18-12(20)11-8(19)3-4-17(11)13(18)21/h1-2,8,19-20H,3-4H2/t8-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50205114
PNG
(2-fluoro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(F)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12FN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair