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Compile Data Set for Download or QSAR

Found 875 hits with Last Name = 'salvati' and Initial = 'me'   
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 |c:17,THB:9:11:16.17:13.14|
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))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
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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0.300 -53.8n/an/a 2.80n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |c:7,THB:10:9:7.8:4.5,(.45,2.28,;-.79,1.39,;-2.24,1.86,;-3.71,2.32,;-4.12,3.9,;-4.98,2.62,;-4.64,1.11,;-6.17,.83,;-5.2,2.02,;-3.15,.6,;-2.24,-.63,;-2.72,-2.1,;-.79,-.16,;.54,-.93,;.54,-2.47,;1.86,-3.23,;3.19,-2.47,;4.53,-3.23,;4.53,-4.76,;5.83,-2.48,;3.19,-.93,;4.53,-.16,;4.53,1.39,;3.17,2.14,;1.86,1.39,;1.86,-.16,)|
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))
BDBM50158075
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:6,TLB:1:2:7.6:4,THB:9:8:7.6:4,(.02,2.61,;-1.14,1.58,;-2.64,1.89,;-4.27,2.42,;-4.54,3.83,;-4.67,1.18,;-5.99,.53,;-5.37,1.65,;-3.41,.55,;-2.38,-.59,;-2.7,-2.09,;-.97,.04,;.36,-.73,;.36,-2.28,;1.69,-3.05,;3.02,-2.28,;4.36,-3.05,;4.36,-4.59,;5.71,-2.28,;3.02,-.73,;4.36,.04,;4.36,1.58,;3.02,2.33,;1.69,1.57,;1.69,.04,)|
Show InChI InChI=1S/C19H14N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22-23H,9H2
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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
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158078
PNG
((2S,6R)-4-(4-Bromo-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Br)c(c1)C(F)(F)F |c:6,THB:9:8:6.7:4|
Show InChI InChI=1S/C16H11BrF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,22-23H,5H2
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18162
PNG
((1R,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4-diazatri...)
Show SMILES Oc1c2[C@H]3CC[C@H](C3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |r,wU:6.6,3.7,(12.2,-7.28,;12.6,-8.77,;11.56,-9.96,;10.02,-9.96,;9.25,-11.29,;10.02,-12.62,;11.56,-12.62,;10.02,-11.73,;12.33,-11.29,;13.87,-10.92,;15.03,-11.93,;14,-9.4,;15.49,-9,;16.07,-7.57,;17.59,-7.36,;18.54,-8.57,;20.06,-8.36,;20.83,-9.69,;20.64,-6.93,;17.96,-10,;18.91,-11.21,;18.34,-12.64,;16.81,-12.86,;15.86,-11.64,;16.44,-10.22,)|
Show InChI InChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor of human MDA-453 cells


Bioorg Med Chem Lett 14: 6107-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.049
BindingDB Entry DOI: 10.7270/Q2T1533W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158075
PNG
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:6,TLB:1:2:7.6:4,THB:9:8:7.6:4,(.02,2.61,;-1.14,1.58,;-2.64,1.89,;-4.27,2.42,;-4.54,3.83,;-4.67,1.18,;-5.99,.53,;-5.37,1.65,;-3.41,.55,;-2.38,-.59,;-2.7,-2.09,;-.97,.04,;.36,-.73,;.36,-2.28,;1.69,-3.05,;3.02,-2.28,;4.36,-3.05,;4.36,-4.59,;5.71,-2.28,;3.02,-.73,;4.36,.04,;4.36,1.58,;3.02,2.33,;1.69,1.57,;1.69,.04,)|
Show InChI InChI=1S/C19H14N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22-23H,9H2
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18162
PNG
((1R,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4-diazatri...)
Show SMILES Oc1c2[C@H]3CC[C@H](C3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |r,wU:6.6,3.7,(12.2,-7.28,;12.6,-8.77,;11.56,-9.96,;10.02,-9.96,;9.25,-11.29,;10.02,-12.62,;11.56,-12.62,;10.02,-11.73,;12.33,-11.29,;13.87,-10.92,;15.03,-11.93,;14,-9.4,;15.49,-9,;16.07,-7.57,;17.59,-7.36,;18.54,-8.57,;20.06,-8.36,;20.83,-9.69,;20.64,-6.93,;17.96,-10,;18.91,-11.21,;18.34,-12.64,;16.81,-12.86,;15.86,-11.64,;16.44,-10.22,)|
Show InChI InChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m0/s1
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1 -50.9n/an/a 385n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1ccccc1F)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H19F4N3O5S/c1-22-10-17(30-37(34,35)16-6-4-3-5-15(16)25)23(2,36-22)19-18(22)20(32)31(21(19)33)13-8-7-12(11-29)14(9-13)24(26,27)28/h3-9,17-19,30H,10H2,1-2H3/t17-,18-,19+,22-,23+/s2
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1n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372090
PNG
(CHEMBL403668)
Show SMILES CC12CCC(C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(I)c1 |THB:11:13:6:2.3,8:7:6:2.3|
Show InChI InChI=1S/C17H15IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-4,7,21-22H,5-6H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18169
PNG
((7S,7aR)-7-hydroxy-2-(4-nitronaphthalen-1-yl)-hexa...)
Show SMILES O[C@H]1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O |r,wD:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2/t13-/m0/s1
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1.5 -49.9n/an/a 281n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18165
PNG
((6R)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-hexahydr...)
Show SMILES O[C@@H]1Cc2c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n2C1 |r,wD:1.0,(-8.34,1.15,;-6.88,1.62,;-6.4,3.09,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,;-4.39,1.62,;-5.63,.72,)|
Show InChI InChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,20-21H,7-8H2/t9-/m1/s1
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1.5 -49.9n/an/a 320n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/s2
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1.70n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18164
PNG
(2-(4-nitronaphthalen-1-yl)-hexahydro-1H-pyrrolo[1,...)
Show SMILES Oc1c2CCCn2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |(-3.62,5.53,;-3.62,3.99,;-4.86,3.09,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-2.85,1.62,;-1.94,.38,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,)|
Show InChI InChI=1S/C16H13N3O4/c20-15-14-6-3-9-17(14)16(21)18(15)12-7-8-13(19(22)23)11-5-2-1-4-10(11)12/h1-2,4-5,7-8,20H,3,6,9H2
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1.70 -49.6n/an/a 270n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
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 |TLB:9:8:7:4.5,THB:1:2:7:4.5|
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
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
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
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
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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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))
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 |TLB:9:8:7:4.5,THB:1:2:7:4.5|
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))
BDBM50158073
PNG
((2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricycl...)
Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:7:5.4,THB:9:8:7:5.4|
Show InChI InChI=1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,21-22H,4-6H2
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122647
PNG
(CHEMBL3623126)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1cccnc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C23H19F3N4O5S/c1-21-9-16(29-36(33,34)14-4-3-7-28-11-14)22(2,35-21)18-17(21)19(31)30(20(18)32)13-6-5-12(10-27)15(8-13)23(24,25)26/h3-8,11,16-18,29H,9H2,1-2H3/t16-,17-,18+,21-,22+/s2
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2n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158067
PNG
((2S,6R)-4-(3-Chloro-4-fluoro-phenyl)-4-aza-tricycl...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(F)c(Cl)c1 |c:6,THB:9:8:6.7:4|
Show InChI InChI=1S/C15H11ClFNO2/c16-10-6-9(3-4-11(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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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18168
PNG
((7R,7aS)-7-hydroxy-2-(4-nitronaphthalen-1-yl)-hexa...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2/t13-/m1/s1
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2.10 -49.0n/an/a 1.5n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372078
PNG
(CHEMBL272574)
Show SMILES CC12C[C@@H](O)C(C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(I)c1 |TLB:4:3:7:8.14,THB:12:14:7:2.3,9:8:7:2.3|
Show InChI InChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16?,17?/m1/s1
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2.41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372089
PNG
(CHEMBL272509)
Show SMILES CSc1cc(ccc1C#N)-n1c(O)c2c(c1O)C1(C)CCC2(C)O1 |THB:11:13:23:20.19,15:14:23:20.19|
Show InChI InChI=1S/C18H18N2O3S/c1-17-6-7-18(2,23-17)14-13(17)15(21)20(16(14)22)11-5-4-10(9-19)12(8-11)24-3/h4-5,8,21-22H,6-7H2,1-3H3
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372088
PNG
(CHEMBL257668)
Show SMILES CC12CCC(C)(O1)c1c(O)n(c(O)c21)-c1cc(Cl)cc(Cl)c1 |THB:11:13:6:2.3,8:7:6:2.3|
Show InChI InChI=1S/C16H15Cl2NO3/c1-15-3-4-16(2,22-15)12-11(15)13(20)19(14(12)21)10-6-8(17)5-9(18)7-10/h5-7,20-21H,3-4H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372082
PNG
(CHEMBL446626)
Show SMILES CC12CCC(C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c2nsnc12 |THB:11:13:6:2.3,8:7:6:2.3,(28.74,-48.8,;27.41,-49.58,;28.3,-50.89,;27.39,-51.64,;26.52,-50.54,;25.81,-51.91,;27.75,-48.2,;25.03,-50.57,;23.98,-49.8,;22.75,-50.2,;24.39,-48.57,;25.69,-48.58,;26.33,-47.45,;26.08,-49.81,;23.05,-47.8,;21.7,-48.58,;20.36,-47.8,;20.37,-46.25,;19.03,-45.49,;17.68,-44.73,;21.69,-45.47,;22.02,-43.95,;23.56,-43.79,;24.19,-45.21,;23.04,-46.25,)|
Show InChI InChI=1S/C17H14N4O3S/c1-16-5-6-17(2,24-16)11-10(16)14(22)21(15(11)23)9-4-3-8(7-18)12-13(9)20-25-19-12/h3-4,22-23H,5-6H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
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 |wD:7.7,9.8,c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4,(.68,2.16,;-.56,1.25,;-2.02,1.72,;-3.49,2.21,;-5.01,1.88,;-5.95,.69,;-4.45,1,;-4.75,2.51,;-5.9,3.54,;-3.99,3.84,;-2.93,.48,;-2.02,-.78,;-2.5,-2.25,;-.56,-.29,;.78,-1.06,;.78,-2.62,;2.11,-3.39,;3.44,-2.62,;4.77,-3.39,;4.77,-4.93,;6.11,-2.62,;3.44,-1.08,;4.77,-.29,;4.77,1.25,;3.43,2.02,;2.1,1.25,;2.11,-.29,)|
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))
BDBM50122640
PNG
(CHEMBL3623119)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C21H20F3N3O4/c1-4-14(28)26-13-8-19(2)15-16(20(13,3)31-19)18(30)27(17(15)29)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,15-16H,4,8H2,1-3H3,(H,26,28)/t13-,15-,16+,19-,20+/s2
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3n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372103
PNG
(CHEMBL402807)
Show SMILES Oc1c2C3CCC(O3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |THB:9:8:7:5.4,1:2:7:5.4,(7.88,-13.23,;8.78,-12.29,;10.06,-12.46,;11.36,-11.72,;12.65,-12.28,;13.1,-11.18,;11.68,-10.45,;11.33,-9.07,;10.63,-11.29,;9.69,-10.39,;9.71,-9.09,;8.54,-11.01,;6.99,-10.97,;6.18,-12.3,;4.63,-12.26,;3.89,-10.89,;2.34,-10.85,;1.6,-9.49,;1.53,-12.17,;4.7,-9.57,;3.96,-8.22,;4.76,-6.91,;6.31,-6.94,;7.04,-8.3,;6.24,-9.61,)|
Show InChI InChI=1S/C18H14N2O5/c21-17-15-13-7-8-14(25-13)16(15)18(22)19(17)11-5-6-12(20(23)24)10-4-2-1-3-9(10)11/h1-6,13-14,21-22H,7-8H2
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18171
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wU:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1
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3.20 -48.0n/an/a 2.30n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50158072
PNG
((2S,6R)-4-(3,4-Dimethyl-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Cc1ccc(cc1C)-n1c(O)c2C3CC(C=C3)c2c1O |c:16,THB:9:11:15.16:13|
Show InChI InChI=1S/C17H17NO2/c1-9-3-6-13(7-10(9)2)18-16(19)14-11-4-5-12(8-11)15(14)17(18)20/h3-7,11-12,19-20H,8H2,1-2H3
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158073
PNG
((2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricycl...)
Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:7:5.4,THB:9:8:7:5.4|
Show InChI InChI=1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,21-22H,4-6H2
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18167
PNG
(4-(Tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c...)
Show SMILES OC1CCn2c1c(O)n(-c1ccc([N+]([O-])=O)c3ccccc13)c2=O |(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C16H13N3O5/c20-13-7-8-17-14(13)15(21)18(16(17)22)11-5-6-12(19(23)24)10-4-2-1-3-9(10)11/h1-6,13,20-21H,7-8H2
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3.5 -47.8n/an/a 4.40n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323038
PNG
(4-[(1S,2S,6R,7R)-9-(6-Chloro-pyrimidin-4-yl)-1,7-d...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cc(Cl)ncn1 |r|
Show InChI InChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,32-33H,8-9H2,1-2H3/t20-,21+
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3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158068
PNG
((2S,6R)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CC(C=C3)c2c1O |c:16,THB:9:11:15.16:13|
Show InChI InChI=1S/C16H14BrNO2/c1-8-6-11(4-5-12(8)17)18-15(19)13-9-2-3-10(7-9)14(13)16(18)20/h2-6,9-10,19-20H,7H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323017
PNG
(4-((1S,2S,6R,7R)-9-Methoxy-1,7-dimethyl-3,5-dioxo-...)
Show SMILES CON1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H18F3N3O4/c1-17-8-24(28-3)9-18(2,29-17)14-13(17)15(26)25(16(14)27)11-5-4-10(7-23)12(6-11)19(20,21)22/h4-6,26-27H,8-9H2,1-3H3/t17-,18+
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50372086
PNG
(CHEMBL403213)
Show SMILES CC12CCC(C)(O1)c1c(O)n(c(O)c21)-c1cnc(C#N)c(Cl)c1 |THB:11:13:6:2.3,8:7:6:2.3|
Show InChI InChI=1S/C16H14ClN3O3/c1-15-3-4-16(2,23-15)12-11(15)13(21)20(14(12)22)8-5-9(17)10(6-18)19-7-8/h5,7,21-22H,3-4H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor in MDA453 cells


Bioorg Med Chem Lett 18: 1910-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.006
BindingDB Entry DOI: 10.7270/Q2DJ5GGT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18166
PNG
((6S)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-hexahydr...)
Show SMILES O[C@H]1Cc2c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n2C1 |r,wU:1.0,(-8.34,1.15,;-6.88,1.62,;-6.4,3.09,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;4.45,1.37,;4.64,4.03,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,;-4.39,1.62,;-5.63,.72,)|
Show InChI InChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,20-21H,7-8H2/t9-/m0/s1
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4.30 -47.3n/an/a 265n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50158071
PNG
((2S,6R)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |c:6,TLB:1:2:6.7:4,THB:9:8:6.7:4|
Show InChI InChI=1S/C16H11F3N2O4/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/h1-4,6-8,22-23H,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
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
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 |TLB:9:8:7:4.5,THB:1:2:7:4.5|
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
Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50156515
PNG
((1R,2R,6S,7S)-4-(4-Nitro-3-trifluoromethyl-phenyl)...)
Show SMILES Oc1c2[C@H]3CC[C@H](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/t7-,8+
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor of human MDA-453 cells


Bioorg Med Chem Lett 14: 6107-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.049
BindingDB Entry DOI: 10.7270/Q2T1533W
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 |TLB:9:8:7:4.5,THB:1:2:7:4.5|
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))
BDBM18172
PNG
(4-[(7S,7aR)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES O[C@H]1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |r,wD:1.0,(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m0/s1
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5.30 -46.8 60n/a 1.30E+3n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18170
PNG
(4-{7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]...)
Show SMILES OC1CCn2c1c(O)n(-c1ccc(C#N)c3ccccc13)c2=O |(-7.31,4.33,;-6.4,3.09,;-6.88,1.62,;-5.63,.72,;-4.39,1.62,;-4.86,3.09,;-3.62,3.99,;-3.62,5.53,;-2.37,3.09,;-.83,3.09,;.03,4.36,;1.57,4.25,;2.24,2.87,;3.78,2.76,;5.32,2.76,;1.38,1.59,;2.05,.21,;1.19,-1.07,;-.35,-.96,;-1.02,.43,;-.16,1.7,;-2.85,1.62,;-1.94,.38,)|
Show InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2
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5.5 -46.7n/an/a 6.30n/an/a7.422



Bristol-Myers Squibb Company



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 49: 7596-9 (2006)


Article DOI: 10.1021/jm061101w
BindingDB Entry DOI: 10.7270/Q2862DQ9
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323023
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F3N3O5/c1-4-31-18(30)26-9-19(2)14-15(20(3,10-26)32-19)17(29)27(16(14)28)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,28-29H,4,9-10H2,1-3H3/t19-,20+
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
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 |c:6,THB:9:8:6.7:4|
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))
BDBM50158070
PNG
((2S,6R)-4-(3,5-Dichloro-phenyl)-4-aza-tricyclo[5.2...)
Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1cc(Cl)cc(Cl)c1 |c:6,TLB:1:2:7.6:4,THB:9:8:7.6:4|
Show InChI InChI=1S/C15H11Cl2NO2/c16-9-4-10(17)6-11(5-9)18-14(19)12-7-1-2-8(3-7)13(12)15(18)20/h1-2,4-8,19-20H,3H2
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells


Bioorg Med Chem Lett 15: 389-93 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.051
BindingDB Entry DOI: 10.7270/Q2QZ29GJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323039
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-9-pyrimidi...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1ncccn1 |r|
Show InChI InChI=1S/C22H18F3N5O3/c1-20-10-29(19-27-6-3-7-28-19)11-21(2,33-20)16-15(20)17(31)30(18(16)32)13-5-4-12(9-26)14(8-13)22(23,24)25/h3-8,31-32H,10-11H2,1-2H3/t20-,21+
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Article
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6.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323024
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-10-20(2)15-16(21(3,11-27)33-20)18(30)28(17(15)29)13-6-5-12(9-26)14(8-13)22(23,24)25/h5-6,8,29-30H,4,7,10-11H2,1-3H3/t20-,21+
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6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122643
PNG
(CHEMBL3623122)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)ON1CCN(C)CC1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H26F3N5O5/c1-22-11-16(29-21(35)36-31-8-6-30(3)7-9-31)23(2,37-22)18-17(22)19(33)32(20(18)34)14-5-4-13(12-28)15(10-14)24(25,26)27/h4-5,10,16-18H,6-9,11H2,1-3H3,(H,29,35)/t16-,17-,18+,22-,23+/s2
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7n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
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