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Compile Data Set for Download or QSAR

Found 278 hits with Last Name = 'dimarco' and Initial = 'j'   
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))
BDBM29321
PNG
(oxazolidin-2-imine, 6d)
Show SMILES [H][C@@]12[C@@H](O)CCN1\C(O[C@@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13-/m0/s1
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0.200 -54.8n/an/a 19n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29319
PNG
(oxazolidin-2-imine, 6b)
Show SMILES [H][C@]12CO\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@@H]2O |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12+/m1/s1
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0.300 -53.8n/an/a 14n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29320
PNG
(BMS-665139 | oxazolidin-2-imine, 6c)
Show SMILES [H][C@@]12[C@@H](O)CCN1\C(O[C@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
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0.300 -53.8n/an/a 0.200n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM29323
PNG
(oxazolidin-2-imine, 6f)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13-/m1/s1
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0.300 -53.8n/an/a 1.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29324
PNG
(oxazolidin-2-imine, 6g)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@@H]2C(C)C)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C17H20ClN3O2/c1-9(2)16-15-13(22)6-7-21(15)17(23-16)20-12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/b20-17-/t13-,15+,16-/m1/s1
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0.700 -51.7n/an/a 3.70n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29318
PNG
(oxazolidin-2-imine, 6a)
Show SMILES [H][C@]12CO\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12-/m1/s1
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0.800 -51.4n/an/a 4.80n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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))
BDBM18176
PNG
(4-[(1S,7S,7aR)-7-hydroxy-1-methyl-3-oxo-hexahydro-...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H16ClN3O2/c1-8-11(4-3-10(7-17)13(8)16)19-9(2)14-12(20)5-6-18(14)15(19)21/h3-4,9,12,14,20H,5-6H2,1-2H3/t9-,12-,14+/m0/s1
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1.60 -49.7n/an/a 5.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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))
BDBM29326
PNG
(guanidine derivative, 12)
Show SMILES [H][C@]12CN(C)\C(=N/c3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r|
Show InChI InChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1
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1.90 -49.3n/an/a 44n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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))
BDBM29322
PNG
(oxazolidin-2-imine, 6e)
Show SMILES [H][C@@]12[C@H](O)CCN1\C(O[C@@H]2C(F)(F)F)=N\c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13+/m1/s1
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2.30 -48.8n/an/a 1.10n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239606
PNG
(CHEMBL4080667)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1 |r,wD:17.21,TLB:16:15:8.9.10:12,7:8:14.16.15:10.11.12,7:8:12:14.15.17,THB:16:9:12:14.15.17,18:17:8.9.10:12,17:15:8:10.11.12,17:11:8:14.16.15,19:8:14.16.15:10.11.12,19:8:12:14.15.17,(43.24,-21.55,;43.72,-20.08,;43.03,-18.71,;44.4,-18.01,;45.1,-19.38,;44.88,-16.54,;43.63,-15.64,;46.35,-16.07,;47.49,-17.11,;48.99,-16.68,;48.98,-15.1,;50.02,-13.87,;48.67,-14.34,;48.68,-15.83,;50,-16.32,;51.4,-15.97,;50.4,-17.25,;51.42,-14.44,;52.71,-13.59,;47.48,-18.64,;46.13,-19.39,;46.12,-20.93,;47.44,-21.71,;48.79,-20.95,;48.79,-19.41,)|
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3.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18174
PNG
(4-[(7R,7aR)-7-hydroxy-3-oxo-hexahydro-1H-pyrrolo[1...)
Show SMILES [H][C@]12CN(C(=O)N1CC[C@H]2O)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1
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6 -46.5n/an/a 6.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50122635
PNG
(CHEMBL3623114)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@@H]1O)c1ccc(C#N)c(I)c1 |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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-/s2
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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)


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


(Homo sapiens (Human))
BDBM29325
PNG
(guanidine derivative, 11)
Show SMILES [H][C@]12CN=C(Nc3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r,t:3|
Show InChI InChI=1S/C14H15ClN4O/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18)/t11-,12-/m1/s1
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10 -45.2n/an/a 1.80E+3n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122645
PNG
(CHEMBL3623124)
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)c1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


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


(Homo sapiens (Human))
BDBM50122644
PNG
(CHEMBL3623123)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(C)(=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


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


(Homo sapiens (Human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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14 -44.4n/an/a 7.80n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM29328
PNG
(cyanoguanidine, 15)
Show SMILES [H][C@@]12[C@@H](O)CCN1\C(=N/C#N)N([C@H]2C)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H16ClN5O/c1-9-12(4-3-11(7-18)14(9)17)22-10(2)15-13(23)5-6-21(15)16(22)20-8-19/h3-4,10,13,15,23H,5-6H2,1-2H3/b20-16+/t10-,13-,15+/m0/s1
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17 -43.9n/an/a 1.11E+3n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29327
PNG
(guanidine derivative, 13)
Show SMILES [H][C@]12CN(C(N)=O)C(=Nc3ccc(C#N)c(Cl)c3C)N1CC[C@H]2O |r,w:8.8|
Show InChI InChI=1S/C15H16ClN5O2/c1-8-10(3-2-9(6-17)13(8)16)19-15-20-5-4-12(22)11(20)7-21(15)14(18)23/h2-3,11-12,22H,4-5,7H2,1H3,(H2,18,23)/t11-,12-/m1/s1
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19 -43.6n/an/an/an/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122637
PNG
(CHEMBL3623116)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1C(=O)OC(C)C)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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-/s2
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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)


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


(Homo sapiens (Human))
BDBM50122639
PNG
(CHEMBL3623118)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1N)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


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


(Homo sapiens (Human))
BDBM50122642
PNG
(CHEMBL3623121)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)NC(C)C)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


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


(Homo sapiens (Human))
BDBM50122641
PNG
(CHEMBL3623120)
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)NC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


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


(Homo sapiens (Human))
BDBM50122638
PNG
(CHEMBL3623117)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1C(=O)N(C)c1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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-/s2
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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)


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)


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 [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1C(O)=O)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239610
PNG
(CHEMBL4073961)
Show SMILES Fc1ccc(cc1)C1(CC(=O)N2CCCC2)C2CC3CC(C2)CC1C3 |TLB:24:23:21:17.18.19,8:7:17.24.18:22.20.21,4:7:21:17.18.19,THB:24:18:7.23.22:21,19:18:7:22.20.21,19:20:7:17.24.18,8:7:21:17.18.19,4:7:17.24.18:22.20.21,(23.94,-24.95,;23.96,-23.41,;22.63,-22.62,;22.65,-21.09,;23.99,-20.34,;25.31,-21.11,;25.3,-22.64,;24.01,-18.8,;22.86,-17.77,;21.4,-18.25,;20.15,-17.34,;20.92,-19.71,;19.45,-20.18,;19.45,-21.72,;20.91,-22.2,;21.82,-20.95,;25.21,-17.53,;26.53,-18.01,;27.92,-17.67,;27.94,-16.14,;26.54,-15.56,;25.2,-16.04,;25.5,-16.8,;25.5,-18.39,;26.91,-18.95,)|
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239632
PNG
(CHEMBL4071232)
Show SMILES OCC1CN(C1)C(=O)CC1(C2CC3CC(C2)CC1C3)c1ccc(F)cc1 |TLB:18:17:15:11.12.13,8:9:11.18.12:16.14.15,19:9:15:11.12.13,THB:18:12:9.17.16:15,13:12:9:16.14.15,13:14:9:11.18.12,8:9:15:11.12.13,19:9:11.18.12:16.14.15,(48.51,-12.14,;50.02,-11.82,;50.49,-10.36,;49.8,-8.98,;51.18,-8.28,;51.87,-9.66,;51.66,-6.82,;50.41,-5.91,;53.13,-6.34,;54.27,-7.37,;55.47,-6.1,;56.79,-6.59,;58.18,-6.24,;58.2,-4.71,;56.8,-4.13,;55.46,-4.61,;55.76,-5.37,;55.77,-6.96,;57.18,-7.52,;54.26,-8.91,;52.91,-9.66,;52.9,-11.19,;54.22,-11.98,;54.21,-13.52,;55.57,-11.21,;55.58,-9.68,)|
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239628
PNG
(CHEMBL4102283)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)C3O)c1ccc(cc1)-c1ccc(F)cc1 |TLB:12:11:8.13.14:16,7:8:16:10.11.17,19:8:10.12.11:14.15.16,THB:18:17:8.13.14:16,12:13:16:10.11.17,17:11:8:14.15.16,17:15:8:10.12.11,7:8:10.12.11:14.15.16,19:8:16:10.11.17,(5.77,-1.2,;6.92,-2.24,;8.46,-2.16,;8.53,-3.7,;7,-3.78,;9.68,-4.73,;9.36,-6.24,;11.15,-4.26,;12.29,-5.3,;13.49,-4.02,;14.82,-4.5,;16.22,-4.16,;15.2,-5.44,;13.79,-4.87,;13.78,-3.28,;14.83,-2.05,;13.48,-2.53,;16.23,-2.63,;17.52,-1.78,;12.27,-6.84,;10.94,-7.58,;10.92,-9.12,;12.24,-9.91,;13.59,-9.14,;13.6,-7.61,;12.23,-11.45,;10.89,-12.21,;10.87,-13.75,;12.2,-14.54,;12.19,-16.08,;13.55,-13.77,;13.56,-12.23,)|
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibitory activity against human plasma renin


J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239619
PNG
(CHEMBL4087497)
Show SMILES COC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(C(C3)C2)c1ccc(F)cc1 |TLB:18:17:7:5.4.3,20:8:5.18.4:19.2.7,20:8:7:5.4.3,THB:18:4:8.17.19:7,3:4:8:19.2.7,3:2:8:5.18.4,1:2:8:5.18.4,9:8:5.18.4:19.2.7,9:8:7:5.4.3,(28.8,-17.02,;27.27,-17.21,;26.66,-18.63,;28.07,-19.21,;28.05,-20.74,;26.65,-21.08,;25.33,-20.59,;25.32,-19.11,;24.13,-21.87,;22.99,-20.84,;21.52,-21.31,;20.27,-20.4,;21.04,-22.78,;19.66,-23.47,;20.36,-24.85,;19.88,-26.32,;21.74,-24.15,;25.63,-21.45,;27.04,-22.02,;25.62,-19.86,;24.12,-23.41,;22.77,-24.16,;22.76,-25.7,;24.08,-26.48,;24.07,-28.02,;25.43,-25.72,;25.44,-24.18,)|
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239614
PNG
(CHEMBL4067777)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC(C2)CC1C3)c1ccc(F)cc1 |TLB:17:16:14:10.11.12,7:8:10.17.11:15.13.14,18:8:14:10.11.12,THB:17:11:8.16.15:14,12:11:8:15.13.14,12:13:8:10.17.11,7:8:14:10.11.12,18:8:10.17.11:15.13.14,(49.46,-25.67,;49.94,-24.2,;49.24,-22.82,;50.62,-22.13,;51.32,-23.5,;51.1,-20.66,;49.85,-19.75,;52.57,-20.18,;53.71,-21.22,;54.91,-19.94,;56.23,-20.43,;57.63,-20.08,;57.65,-18.55,;56.24,-17.97,;54.9,-18.45,;55.2,-19.21,;55.21,-20.8,;56.62,-21.36,;53.69,-22.76,;52.35,-23.51,;52.33,-25.04,;53.66,-25.83,;53.65,-27.37,;55.01,-25.06,;55.01,-23.53,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239616
PNG
(CHEMBL4078671)
Show SMILES COC1CN(C1)C(=O)CC1(C2CC3CC(C2)CC1C3)c1ccc(F)cc1 |TLB:18:17:15:11.12.13,8:9:11.18.12:16.14.15,19:9:15:11.12.13,THB:18:12:9.17.16:15,13:12:9:16.14.15,13:14:9:11.18.12,8:9:15:11.12.13,19:9:11.18.12:16.14.15,(63.87,-11.5,;65.38,-11.19,;65.86,-9.72,;65.16,-8.35,;66.55,-7.65,;67.23,-9.02,;67.02,-6.18,;65.77,-5.27,;68.49,-5.7,;69.64,-6.74,;70.83,-5.46,;72.15,-5.95,;73.55,-5.61,;73.57,-4.08,;72.16,-3.5,;70.82,-3.98,;71.13,-4.74,;71.13,-6.32,;72.54,-6.88,;69.62,-8.28,;68.28,-9.02,;68.26,-10.56,;69.59,-11.34,;69.57,-12.89,;70.92,-10.58,;70.93,-9.05,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50122645
PNG
(CHEMBL3623124)
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)c1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239603
PNG
(CHEMBL4101370)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)C3O)c1ccc(cc1)-c1ccncc1 |TLB:12:11:8.13.14:16,7:8:16:10.11.17,19:8:10.12.11:14.15.16,THB:18:17:8.13.14:16,12:13:16:10.11.17,17:11:8:14.15.16,17:15:8:10.12.11,7:8:10.12.11:14.15.16,19:8:16:10.11.17,(5.99,-16.91,;7.14,-17.94,;8.68,-17.86,;8.76,-19.41,;7.22,-19.48,;9.9,-20.44,;9.58,-21.95,;11.37,-19.97,;12.51,-21,;13.72,-19.72,;15.04,-20.22,;16.44,-19.87,;15.43,-21.14,;14.01,-20.58,;14.01,-18.99,;15.05,-17.75,;13.71,-18.23,;16.46,-18.34,;17.75,-17.49,;12.5,-22.54,;11.16,-23.3,;11.14,-24.83,;12.46,-25.61,;13.81,-24.85,;13.82,-23.32,;12.45,-27.16,;11.11,-27.92,;11.09,-29.46,;12.42,-30.24,;13.77,-29.48,;13.78,-27.94,)|
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes


J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239609
PNG
(CHEMBL4093016)
Show SMILES Fc1ccc(cc1)C1(CC(=O)N2CCC2)C2CC3CC(C2)CC1C3 |TLB:23:22:20:16.17.18,8:7:16.23.17:21.19.20,4:7:20:16.17.18,THB:23:17:7.22.21:20,18:17:7:21.19.20,18:19:7:16.23.17,8:7:20:16.17.18,4:7:16.23.17:21.19.20,(23.9,-12.85,;23.91,-11.3,;22.58,-10.52,;22.6,-8.98,;23.94,-8.23,;25.26,-9,;25.25,-10.54,;23.96,-6.69,;22.81,-5.65,;21.34,-6.13,;20.1,-5.22,;20.86,-7.6,;19.48,-8.3,;20.18,-9.68,;21.56,-8.98,;25.16,-5.41,;26.48,-5.9,;27.88,-5.55,;27.9,-4.02,;26.49,-3.44,;25.15,-3.92,;25.45,-4.68,;25.46,-6.27,;26.87,-6.84,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403551
PNG
(CHEMBL351614)
Show SMILES OC(=O)[C@@H]1CS[C@@H]2CCC[C@H](NC(=O)[C@@H](CS)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H24N2O4S2/c22-17(13(10-26)9-12-5-2-1-3-6-12)20-14-7-4-8-16-21(18(14)23)15(11-27-16)19(24)25/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14+,15+,16-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


Bioorg Med Chem Lett 5: 753-758 (1995)


Article DOI: 10.1016/0960-894X(95)00109-7
BindingDB Entry DOI: 10.7270/Q2MP54GX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403554
PNG
(CHEMBL351249)
Show SMILES OC(=O)[C@@H]1CS[C@@H]2CCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C18H22N2O4S2/c21-16(14(25)9-11-5-2-1-3-6-11)19-12-7-4-8-15-20(17(12)22)13(10-26-15)18(23)24/h1-3,5-6,12-15,25H,4,7-10H2,(H,19,21)(H,23,24)/t12-,13-,14-,15+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 5: 753-758 (1995)


Article DOI: 10.1016/0960-894X(95)00109-7
BindingDB Entry DOI: 10.7270/Q2MP54GX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239615
PNG
(CHEMBL4095204)
Show SMILES Fc1ccc(cc1)C1(CC(=O)N2CC(C2)C#N)C2CC3CC(C2)CC1C3 |TLB:25:24:22:18.19.20,8:7:18.25.19:23.21.22,4:7:22:18.19.20,THB:25:19:7.24.23:22,20:19:7:23.21.22,20:21:7:18.25.19,8:7:22:18.19.20,4:7:18.25.19:23.21.22,(54.09,-42.35,;54.11,-40.81,;52.78,-40.02,;52.8,-38.49,;54.14,-37.74,;55.46,-38.51,;55.45,-40.04,;54.16,-36.2,;53.02,-35.16,;51.55,-35.64,;50.3,-34.73,;51.06,-37.11,;49.69,-37.8,;50.39,-39.18,;51.77,-38.48,;49.91,-40.65,;49.43,-42.11,;55.36,-34.92,;56.68,-35.41,;58.08,-35.06,;58.1,-33.53,;56.69,-32.96,;55.35,-33.43,;55.65,-34.19,;55.65,-35.78,;57.07,-36.34,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239633
PNG
(CHEMBL4102950)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(F)(C3)C2)c1ccc(F)cc1 |TLB:12:13:18:10.11.17,12:11:8.13.14:18,19:8:10.12.11:14.15.18,19:8:18:10.11.17,THB:17:11:8:14.15.18,17:15:8:10.12.11,16:15:8:10.12.11,7:8:10.12.11:14.15.18,7:8:18:10.11.17,(64.54,-24.64,;65.02,-23.17,;64.31,-21.79,;65.69,-21.1,;66.39,-22.47,;66.18,-19.63,;64.92,-18.71,;67.65,-19.16,;68.79,-20.18,;69.99,-18.91,;71.31,-19.4,;72.71,-19.06,;71.7,-20.34,;70.29,-19.77,;70.28,-18.18,;71.32,-16.94,;71.93,-15.52,;72.73,-17.52,;69.98,-17.42,;68.77,-21.72,;67.43,-22.48,;67.41,-24.02,;68.74,-24.8,;68.72,-26.34,;70.08,-24.04,;70.09,-22.5,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
Voltage-gated potassium channel subunit Kv7.1


(Cavia porcellus)
BDBM50106179
PNG
(CHEMBL125327 | Enantiomer-4-(3-Butyl-[1,2,4]oxadia...)
Show SMILES CCCCc1noc(n1)-c1ccc(cc1)C(=O)NC[C@H]1CCCC1(C)C
Show InChI InChI=1S/C21H29N3O2/c1-4-5-8-18-23-20(26-24-18)16-11-9-15(10-12-16)19(25)22-14-17-7-6-13-21(17,2)3/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,25)/t17-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricularmyocytes


J Med Chem 44: 3764-7 (2001)


BindingDB Entry DOI: 10.7270/Q2G1604C
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239621
PNG
(CHEMBL4060170)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C3)(C2)C#N)c1ccc(F)cc1 |TLB:17:15:8.9.10:12,7:8:14.17.15:10.11.12,7:8:12:14.15.16,THB:17:9:12:14.15.16,16:15:8:10.11.12,16:11:8:14.17.15,18:15:8:10.11.12,18:15:8.9.10:12,20:8:14.17.15:10.11.12,20:8:12:14.15.16,(34.25,-39.18,;34.73,-37.71,;34.04,-36.34,;35.41,-35.64,;36.11,-37.02,;35.89,-34.17,;34.64,-33.26,;37.36,-33.7,;38.51,-34.73,;40,-34.31,;40,-32.72,;41.04,-31.49,;39.7,-31.97,;39.71,-33.45,;41.03,-33.94,;42.43,-33.6,;42.45,-32.07,;41.42,-34.88,;43.96,-33.54,;45.5,-33.47,;38.49,-36.27,;37.15,-37.02,;37.13,-38.56,;38.46,-39.34,;38.44,-40.89,;39.8,-38.58,;39.81,-37.05,)|
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Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239604
PNG
(CHEMBL4098342)
Show SMILES OC1CN(C1)C(=O)CC1(Cc2ccccc2)C2CC3CC1CC(C2)C3O |TLB:19:18:8.20.21:23,7:8:23:17.18.24,9:8:17.19.18:21.22.23,THB:19:20:23:17.18.24,24:18:8:21.22.23,24:22:8:17.19.18,7:8:17.19.18:21.22.23,9:8:23:17.18.24,25:24:8.20.21:23,(6.47,-33.11,;7.62,-34.16,;9.17,-34.08,;9.24,-35.62,;7.7,-35.7,;10.39,-36.65,;10.07,-38.17,;11.87,-36.18,;13.01,-37.22,;12.99,-38.76,;14.32,-39.54,;14.3,-41.07,;15.62,-41.85,;16.96,-41.09,;16.97,-39.55,;15.64,-38.78,;14.21,-35.94,;15.54,-36.43,;16.95,-36.08,;15.93,-37.37,;14.51,-36.8,;14.51,-35.21,;15.55,-33.96,;14.21,-34.44,;16.97,-34.54,;18.26,-33.7,)|
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50104843
PNG
(CHEMBL419578 | N-[3-(3-Bromo-4-fluoro-phenyl)-2,2-...)
Show SMILES CC1(C)[C@@H]([C@H]1c1ccc(F)c(Br)c1)C(=O)NC(N)=N
Show InChI InChI=1S/C13H15BrFN3O/c1-13(2)9(10(13)11(19)18-12(16)17)6-3-4-8(15)7(14)5-6/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity


J Med Chem 44: 3302-10 (2001)


BindingDB Entry DOI: 10.7270/Q2H41QQ4
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239631
PNG
(CHEMBL4100730)
Show SMILES Fc1ccc(cc1)C1(CC(=O)N2CC(F)(F)C2)C2CC3CC(C2)CC1C3 |TLB:8:7:18.25.19:23.21.22,4:7:22:18.19.20,25:24:22:18.19.20,THB:8:7:22:18.19.20,4:7:18.25.19:23.21.22,25:19:7.24.23:22,20:19:7:23.21.22,20:21:7:18.25.19,(23.41,-40.89,;23.42,-39.35,;22.1,-38.56,;22.11,-37.02,;23.46,-36.27,;24.78,-37.04,;24.77,-38.58,;23.47,-34.73,;22.33,-33.7,;20.87,-34.18,;19.61,-33.26,;20.38,-35.64,;19,-36.34,;19.7,-37.71,;20.09,-39.2,;18.61,-38.81,;21.08,-37.01,;24.67,-33.45,;26,-33.94,;27.4,-33.6,;27.42,-32.07,;26.01,-31.49,;24.67,-31.97,;24.97,-32.73,;24.97,-34.32,;26.39,-34.88,)|
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239625
PNG
(CHEMBL4080314)
Show SMILES Cc1ccc(cc1)C1(CC(=O)N2CC(O)C2)C2CC3CC1CC(C2)C3O |TLB:19:18:7.20.21:23,8:7:23:17.18.24,4:7:17.19.18:21.22.23,THB:25:24:7.20.21:23,19:20:23:17.18.24,24:18:7:21.22.23,24:22:7:17.19.18,8:7:17.19.18:21.22.23,4:7:23:17.18.24,(11.65,-14.63,;11.66,-13.08,;10.33,-12.3,;10.35,-10.76,;11.69,-10.01,;13.01,-10.79,;13,-12.32,;11.71,-8.47,;10.56,-7.44,;9.1,-7.91,;8.77,-9.42,;7.95,-6.88,;7.88,-5.34,;6.34,-5.42,;5.19,-4.39,;6.42,-6.96,;12.91,-7.19,;14.23,-7.69,;15.63,-7.34,;14.62,-8.62,;13.2,-8.05,;13.2,-6.47,;14.24,-5.23,;12.9,-5.71,;15.65,-5.81,;16.93,-4.97,)|
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239606
PNG
(CHEMBL4080667)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1 |r,wD:17.21,TLB:16:15:8.9.10:12,7:8:14.16.15:10.11.12,7:8:12:14.15.17,THB:16:9:12:14.15.17,18:17:8.9.10:12,17:15:8:10.11.12,17:11:8:14.16.15,19:8:14.16.15:10.11.12,19:8:12:14.15.17,(43.24,-21.55,;43.72,-20.08,;43.03,-18.71,;44.4,-18.01,;45.1,-19.38,;44.88,-16.54,;43.63,-15.64,;46.35,-16.07,;47.49,-17.11,;48.99,-16.68,;48.98,-15.1,;50.02,-13.87,;48.67,-14.34,;48.68,-15.83,;50,-16.32,;51.4,-15.97,;50.4,-17.25,;51.42,-14.44,;52.71,-13.59,;47.48,-18.64,;46.13,-19.39,;46.12,-20.93,;47.44,-21.71,;48.79,-20.95,;48.79,-19.41,)|
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
BindingDB Entry DOI: 10.7270/Q2DV1N23
More data for this
Ligand-Target Pair
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