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PubMed code 20381361

Compile data set for download or QSAR
Found 43 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


(Homo sapiens (human))
BDBM50317662
PNG
(3-[3-(3-Chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
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n/an/a 12n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317664
PNG
(2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thi...)
Show SMILES CN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317655
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O3S2/c1-15(2)13(24)23(14(27)22(15)6-3-7-28(21,25)26)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,3,6-7H2,1-2H3,(H2,21,25,26)
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n/an/a 18n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317656
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-4-8-29(26,27)22-3)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,22H,4,7-8H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317660
PNG
(3-[3-(4-Cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES Cc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C16H20N4O3S2/c1-11-9-13(6-5-12(11)10-17)20-14(21)16(2,3)19(15(20)24)7-4-8-25(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)
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n/an/a 51n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317652
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F3N4O2S/c1-16(2)14(26)24(15(27)23(16)7-3-4-13(22)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H2,22,25)
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n/an/a 55n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317658
PNG
(2-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)
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n/an/a 79n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317657
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CN(C)S(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N4O3S2/c1-17(2)15(26)25(13-7-6-12(11-22)14(10-13)18(19,20)21)16(29)24(17)8-5-9-30(27,28)23(3)4/h6-7,10H,5,8-9H2,1-4H3
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n/an/a 80n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317654
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H18F3N5O3S2/c1-15(2)13(25)24(14(28)23(15)7-3-6-22-29(21,26)27)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,22H,3,6-7H2,1-2H3,(H2,21,26,27)
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n/an/a 89n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317659
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27)
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n/an/a 110n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317655
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O3S2/c1-15(2)13(24)23(14(27)22(15)6-3-7-28(21,25)26)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,3,6-7H2,1-2H3,(H2,21,25,26)
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n/an/a 160n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317656
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-4-8-29(26,27)22-3)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,22H,4,7-8H2,1-3H3
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n/an/a 170n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317656
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-4-8-29(26,27)22-3)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,22H,4,7-8H2,1-3H3
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n/an/a 190n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317653
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N5O2S/c1-16(2)13(26)25(15(28)24(16)7-3-6-23-14(22)27)11-5-4-10(9-21)12(8-11)17(18,19)20/h4-5,8H,3,6-7H2,1-2H3,(H3,22,23,27)
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
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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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50317663
PNG
(3-[3-(4-Cyano-2-methyl-3-trifluoromethylphenyl)-5,...)
Show SMILES Cc1c(ccc(C#N)c1C(F)(F)F)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C17H19F3N4O3S2/c1-10-12(6-5-11(9-21)13(10)17(18,19)20)24-14(25)16(2,3)23(15(24)28)7-4-8-29(22,26)27/h5-6H,4,7-8H2,1-3H3,(H2,22,26,27)
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n/an/a 260n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317660
PNG
(3-[3-(4-Cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES Cc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C16H20N4O3S2/c1-11-9-13(6-5-12(11)10-17)20-14(21)16(2,3)19(15(20)24)7-4-8-25(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317651
PNG
(4-[3-(4-cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O3S/c1-16(2)14(26)23(15(27)22(16)7-3-4-13(24)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H,24,25)
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n/an/a 400n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317655
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O3S2/c1-15(2)13(24)23(14(27)22(15)6-3-7-28(21,25)26)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,3,6-7H2,1-2H3,(H2,21,25,26)
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n/an/a 400n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317652
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F3N4O2S/c1-16(2)14(26)24(15(27)23(16)7-3-4-13(22)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H2,22,25)
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n/an/a 400n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317662
PNG
(3-[3-(3-Chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
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n/an/a 410n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317662
PNG
(3-[3-(3-Chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
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n/an/a 440n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317652
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F3N4O2S/c1-16(2)14(26)24(15(27)23(16)7-3-4-13(22)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H2,22,25)
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n/an/a 480n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
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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n/an/a 550n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50317658
PNG
(2-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)
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n/an/a 750n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317658
PNG
(2-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)
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n/an/a 770n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317654
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H18F3N5O3S2/c1-15(2)13(25)24(14(28)23(15)7-3-6-22-29(21,26)27)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,22H,3,6-7H2,1-2H3,(H2,21,26,27)
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n/an/a 780n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317653
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N5O2S/c1-16(2)13(26)25(15(28)24(16)7-3-6-23-14(22)27)11-5-4-10(9-21)12(8-11)17(18,19)20/h4-5,8H,3,6-7H2,1-2H3,(H3,22,23,27)
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n/an/a 800n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317665
PNG
(4-{4,4-Dimethyl-5-oxo-3-[3-(1H-tetrazol-5-yl)propy...)
Show SMILES CC1(C)N(CCCc2nnn[nH]2)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N7OS/c1-16(2)14(28)27(11-6-5-10(9-21)12(8-11)17(18,19)20)15(29)26(16)7-3-4-13-22-24-25-23-13/h5-6,8H,3-4,7H2,1-2H3,(H,22,23,24,25)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317659
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317654
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H18F3N5O3S2/c1-15(2)13(25)24(14(28)23(15)7-3-6-22-29(21,26)27)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,22H,3,6-7H2,1-2H3,(H2,21,26,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317666
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCS(O)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O4S2/c1-15(2)13(23)22(14(27)21(15)6-3-7-28(24,25)26)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,3,6-7H2,1-2H3,(H,24,25,26)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317660
PNG
(3-[3-(4-Cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2...)
Show SMILES Cc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C16H20N4O3S2/c1-11-9-13(6-5-12(11)10-17)20-14(21)16(2,3)19(15(20)24)7-4-8-25(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)
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Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317663
PNG
(3-[3-(4-Cyano-2-methyl-3-trifluoromethylphenyl)-5,...)
Show SMILES Cc1c(ccc(C#N)c1C(F)(F)F)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C17H19F3N4O3S2/c1-10-12(6-5-11(9-21)13(10)17(18,19)20)24-14(25)16(2,3)23(15(24)28)7-4-8-29(22,26)27/h5-6H,4,7-8H2,1-3H3,(H2,22,26,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317659
PNG
(4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317653
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCNC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N5O2S/c1-16(2)13(26)25(15(28)24(16)7-3-6-23-14(22)27)11-5-4-10(9-21)12(8-11)17(18,19)20/h4-5,8H,3,6-7H2,1-2H3,(H3,22,23,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317661
PNG
(3-[3-(4-Cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-...)
Show SMILES COc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C16H20N4O4S2/c1-16(2)14(21)20(12-6-5-11(10-17)13(9-12)24-3)15(25)19(16)7-4-8-26(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317661
PNG
(3-[3-(4-Cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-...)
Show SMILES COc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O
Show InChI InChI=1S/C16H20N4O4S2/c1-16(2)14(21)20(12-6-5-11(10-17)13(9-12)24-3)15(25)19(16)7-4-8-26(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317651
PNG
(4-[3-(4-cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O3S/c1-16(2)14(26)23(15(27)22(16)7-3-4-13(24)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317657
PNG
(3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CN(C)S(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N4O3S2/c1-17(2)15(26)25(13-7-6-12(11-22)14(10-13)18(19,20)21)16(29)24(17)8-5-9-30(27,28)23(3)4/h6-7,10H,5,8-9H2,1-4H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317651
PNG
(4-[3-(4-cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(CCCC(O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O3S/c1-16(2)14(26)23(15(27)22(16)7-3-4-13(24)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H,24,25)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317667
PNG
(3-[3-(4-Cyanophenyl)-5,5-dimethyl-4-oxo-2-thioxoim...)
Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C15H18N4O3S2/c1-15(2)13(20)19(12-6-4-11(10-16)5-7-12)14(23)18(15)8-3-9-24(17,21)22/h4-7H,3,8-9H2,1-2H3,(H2,17,21,22)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50317668
PNG
(3-[3-(4-Cyano-2-methyl-5-trifluoromethylphenyl)-5,...)
Show SMILES Cc1cc(C#N)c(cc1N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3S2/c1-10-7-11(9-21)12(17(18,19)20)8-13(10)24-14(25)16(2,3)23(15(24)28)5-4-6-29(22,26)27/h7-8H,4-6H2,1-3H3,(H2,22,26,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting


Bioorg Med Chem 18: 3159-68 (2010)


Article DOI: 10.1016/j.bmc.2010.03.036
BindingDB Entry DOI: 10.7270/Q2DJ5GK5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%