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PubMed code 1588549

Compile data set for download or QSAR
Found 9 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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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330n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006106
PNG
((1R,5aS,10aS,12aS)-1-Ethynyl-8-methanesulfonyl-10a...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5oc(cc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C24H32O4S/c1-5-24(25)11-9-19-17-7-6-16-13-20-15(12-21(28-20)29(4,26)27)14-22(16,2)18(17)8-10-23(19,24)3/h1,12,16-19,25H,6-11,13-14H2,2-4H3/t16-,17?,18?,19?,22-,23-,24-/m0/s1
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520n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006102
PNG
(1-Ethynyl-8-methanesulfonyl-10a,12a-dimethyl-2,3,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5nc(sc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C23H31NO3S2/c1-5-23(25)11-9-17-15-7-6-14-12-18-19(28-20(24-18)29(4,26)27)13-21(14,2)16(15)8-10-22(17,23)3/h1,14-17,25H,6-13H2,2-4H3/t14-,15?,16?,17?,21-,22-,23-/m0/s1
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860n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006104
PNG
(1-Ethynyl-8-methanesulfonyl-10a,12a-dimethyl-2,3,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5oc(nc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C23H31NO4S/c1-5-23(25)11-9-17-15-7-6-14-12-19-18(24-20(28-19)29(4,26)27)13-21(14,2)16(15)8-10-22(17,23)3/h1,14-17,25H,6-13H2,2-4H3/t14-,15?,16?,17?,21-,22-,23-/m0/s1
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1.65E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50368314
PNG
(ZANOTERONE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5nn(cc5C[C@]34C)S(C)(=O)=O)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
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2.10E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006105
PNG
(1-Ethynyl-8-methanesulfonyl-11a,13a-dimethyl-2,3,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5nc(ncc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C24H32N2O3S/c1-5-24(27)11-9-19-17-7-6-16-12-20-15(14-25-21(26-20)30(4,28)29)13-22(16,2)18(17)8-10-23(19,24)3/h1,14,16-19,27H,6-13H2,2-4H3/t16-,17?,18?,19?,22-,23-,24-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006108
PNG
(1-Ethynyl-8-methanesulfonyl-10a,12a-dimethyl-2,3,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5cc(oc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C24H32O4S/c1-5-24(25)11-9-19-17-7-6-16-12-15-13-21(29(4,26)27)28-20(15)14-22(16,2)18(17)8-10-23(19,24)3/h1,13,16-19,25H,6-12,14H2,2-4H3/t16-,17?,18?,19?,22-,23-,24-/m0/s1
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>2.90E+4n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50006103
PNG
(1-Ethynyl-8-methanesulfonyl-10a,12a-dimethyl-2,3,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4Cc5sc(cc5C[C@]34C)S(C)(=O)=O)C1CC[C@@]2(O)C#C
Show InChI InChI=1S/C24H32O3S2/c1-5-24(25)11-9-19-17-7-6-16-13-20-15(12-21(28-20)29(4,26)27)14-22(16,2)18(17)8-10-23(19,24)3/h1,12,16-19,25H,6-11,13-14H2,2-4H3/t16-,17?,18?,19?,22-,23-,24-/m0/s1
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>2.90E+4n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%