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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50032965   
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
Androgen Receptor


(Homo sapiens (human))
BDBM50336997
PNG
(2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxa...)
Show SMILES C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to progesterone receptor


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336997
PNG
(2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxa...)
Show SMILES C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
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n/an/a 750n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to progesterone receptor


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50336997
PNG
(2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxa...)
Show SMILES C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor expressed in mouse C2C12 cells assessed as osteoblast differentiation after 5 days


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor expressed in mouse C2C12 cells assessed as osteoblast differentiation after 5 days


ACS Med Chem Lett 2: 124-129 (2011)


Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)