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PubMed code 26288692

Compile data set for download or QSAR
Found 37 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))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3ccccc3F)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122647
PNG
(CHEMBL3623126)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3cccnc3)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122640
PNG
(CHEMBL3623119)
Show SMILES CCC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122643
PNG
(CHEMBL3623122)
Show SMILES CN1CCN(CC1)OC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122635
PNG
(CHEMBL3623114)
Show SMILES C[C@]12C[C@H](O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(I)c1
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/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16-,17-/m0/s1
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8n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122645
PNG
(CHEMBL3623124)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17-19,29H,11H2,1-2H3/t17-,18-,19+,22+,23+/m1/s1
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10n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122644
PNG
(CHEMBL3623123)
Show SMILES C[C@]12C[C@@H](NS(C)(=O)=O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
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12n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122637
PNG
(CHEMBL3623116)
Show SMILES CC(C)OC(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N2O5/c1-10(2)31-19(30)14-8-20(3)15-16(21(14,4)32-20)18(29)27(17(15)28)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3/t14-,15+,16-,20-,21-/m0/s1
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23n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122639
PNG
(CHEMBL3623118)
Show SMILES C[C@]12C[C@@H](N)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16+,17+/m1/s1
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31n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122642
PNG
(CHEMBL3623121)
Show SMILES CC(C)NC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F3N4O4/c1-10(2)27-19(32)28-14-8-20(3)15-16(21(14,4)33-20)18(31)29(17(15)30)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3,(H2,27,28,32)/t14-,15-,16+,20+,21+/m1/s1
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31n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122638
PNG
(CHEMBL3623117)
Show SMILES CN(C(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C26H22F3N3O4/c1-24-12-18(21(33)31(3)15-7-5-4-6-8-15)25(2,36-24)20-19(24)22(34)32(23(20)35)16-10-9-14(13-30)17(11-16)26(27,28)29/h4-11,18-20H,12H2,1-3H3/t18-,19+,20-,24-,25-/m0/s1
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50n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122641
PNG
(CHEMBL3623120)
Show SMILES CNS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O5S/c1-17-7-12(25-32(29,30)24-3)18(2,31-17)14-13(17)15(27)26(16(14)28)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24-25H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
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50n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
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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64n/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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50122636
PNG
(CHEMBL3623115)
Show SMILES C[C@]12C[C@@H](C(O)=O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13H,6H2,1-2H3,(H,27,28)/t11-,12+,13-,17-,18-/m0/s1
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1.60E+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)


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122645
PNG
(CHEMBL3623124)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17-19,29H,11H2,1-2H3/t17-,18-,19+,22+,23+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122643
PNG
(CHEMBL3623122)
Show SMILES CN1CCN(CC1)OC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122647
PNG
(CHEMBL3623126)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3cccnc3)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES C[C@]12C[C@@H](NS(=O)(=O)c3ccccc3F)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122635
PNG
(CHEMBL3623114)
Show SMILES C[C@]12C[C@H](O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(I)c1
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/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16-,17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122644
PNG
(CHEMBL3623123)
Show SMILES C[C@]12C[C@@H](NS(C)(=O)=O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122637
PNG
(CHEMBL3623116)
Show SMILES CC(C)OC(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N2O5/c1-10(2)31-19(30)14-8-20(3)15-16(21(14,4)32-20)18(29)27(17(15)28)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3/t14-,15+,16-,20-,21-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122640
PNG
(CHEMBL3623119)
Show SMILES CCC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122638
PNG
(CHEMBL3623117)
Show SMILES CN(C(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C26H22F3N3O4/c1-24-12-18(21(33)31(3)15-7-5-4-6-8-15)25(2,36-24)20-19(24)22(34)32(23(20)35)16-10-9-14(13-30)17(11-16)26(27,28)29/h4-11,18-20H,12H2,1-3H3/t18-,19+,20-,24-,25-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122641
PNG
(CHEMBL3623120)
Show SMILES CNS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O5S/c1-17-7-12(25-32(29,30)24-3)18(2,31-17)14-13(17)15(27)26(16(14)28)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24-25H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122642
PNG
(CHEMBL3623121)
Show SMILES CC(C)NC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F3N4O4/c1-10(2)27-19(32)28-14-8-20(3)15-16(21(14,4)33-20)18(31)29(17(15)30)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3,(H2,27,28,32)/t14-,15-,16+,20+,21+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50122639
PNG
(CHEMBL3623118)
Show SMILES C[C@]12C[C@@H](N)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16+,17+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
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 Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50122636
PNG
(CHEMBL3623115)
Show SMILES C[C@]12C[C@@H](C(O)=O)[C@](C)(O1)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13H,6H2,1-2H3,(H,27,28)/t11-,12+,13-,17-,18-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase repor...


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
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PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
PDB

KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/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+/m1/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR


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


Article DOI: 10.1021/acsmedchemlett.5b00173
BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%