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Compile Data Set for Download or QSAR

Found 54 hits Enz. Inhib. hit(s) with all data for entry = 50015576   
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))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157826
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157825
PNG
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
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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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157824
PNG
((3a alpha,4beta,8beta,8a alpha)-4,5,6,7,8,8a-hexah...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C21H16N2O4/c24-20-18-12-5-6-13(15-9-14(12)15)19(18)21(25)22(20)16-7-8-17(23(26)27)11-4-2-1-3-10(11)16/h1-8,12-15,24-25H,9H2/t12?,13?,14-,15+
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157825
PNG
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157816
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157827
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157827
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157821
PNG
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157826
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157822
PNG
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157817
PNG
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157820
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2
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28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157818
PNG
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O
Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+
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33n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
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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35n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
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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43n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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64n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157820
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2
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83n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157822
PNG
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2
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100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157819
PNG
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)
Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O
Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3
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115n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157816
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2
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158n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
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171n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157818
PNG
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O
Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+
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432n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157817
PNG
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2
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2.81E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157821
PNG
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+
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3.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157819
PNG
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)
Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O
Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157822
PNG
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157825
PNG
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157817
PNG
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
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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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157821
PNG
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157816
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2
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n/an/a 41n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157827
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2
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n/an/a 49n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157818
PNG
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O
Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+
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n/an/a 59n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157822
PNG
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2
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n/an/a 66n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
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n/an/a 68n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157821
PNG
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+
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n/an/a 148n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157820
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
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 173n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157817
PNG
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2
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n/an/a 179n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157816
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2
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n/an/a 180n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157822
PNG
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2
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n/an/a 196n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157826
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2
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n/an/a 224n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157816
PNG
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2
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n/an/a 307n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
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 400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157819
PNG
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)
Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O
Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3
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n/an/a 631n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50157817
PNG
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2
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n/an/a 658n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
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 725n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50157824
PNG
((3a alpha,4beta,8beta,8a alpha)-4,5,6,7,8,8a-hexah...)
Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C21H16N2O4/c24-20-18-12-5-6-13(15-9-14(12)15)19(18)21(25)22(20)16-7-8-17(23(26)27)11-4-2-1-3-10(11)16/h1-8,12-15,24-25H,9H2/t12?,13?,14-,15+
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n/an/a 786n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
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