Found 60 hits Enz. Inhib. hit(s) with all data for entry = 50015487 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Androgen receptor
(Homo sapiens (Human)) | BDBM18162
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156515
((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+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156513
((1S,6R,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |wU:3.3,5.4,(1.62,1.68,;1.15,.21,;-.3,-.27,;-1.63,.51,;-.88,-.83,;-1.63,-2.57,;-2.96,-1.81,;-2.96,-.27,;-4.29,.51,;-4.29,2.05,;-5.63,-.27,;-6.96,.51,;-8.29,-.27,;-9.63,.49,;-9.65,2.05,;-10.86,2.66,;-8.29,2.82,;-6.96,2.05,;-.3,-1.81,;1.15,-2.28,;1.62,-3.74,;2.04,-1.04,;3.61,-1.04,;4.37,-2.38,;5.9,-2.38,;6.69,-1.05,;8.24,-1.05,;9.01,-2.38,;9.01,.3,;5.9,.3,;6.67,1.63,;5.9,2.96,;4.36,2.94,;3.61,1.61,;4.37,.3,)| Show InChI InChI=1S/C24H17FN4O6/c25-13-5-7-15(8-6-13)35-24(32)26-12-14-11-20(26)21-22(30)28(23(31)27(14)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,14,20,30H,11-12H2/t14-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156504
((1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H14F4N4O4/c23-12-2-5-15(6-3-12)34-21(33)28-10-14-8-17(28)18-19(31)30(20(32)29(14)18)13-4-1-11(9-27)16(7-13)22(24,25)26/h1-7,14,17,31H,8,10H2/t14-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156521
((1S,6R,7S)-8-Benzoyl-4-(4-nitro-phenyl)-2,4,8-tria...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C20H16N4O5/c25-18(12-4-2-1-3-5-12)21-11-15-10-16(21)17-19(26)23(20(27)22(15)17)13-6-8-14(9-7-13)24(28)29/h1-9,15-16,26H,10-11H2/t15-,16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156508
((1S,6R,7S)-4-(4-Cyano-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c2ccccc12 |wU:3.3,5.4,(1.88,1.65,;1.41,.18,;-.06,-.29,;-1.39,.48,;-.62,-.85,;-1.39,-2.6,;-2.7,-1.83,;-2.7,-.29,;-4.06,.48,;-4.06,2.03,;-5.39,-.29,;-6.73,.48,;-8.06,-.29,;-9.39,.46,;-9.41,2.03,;-10.59,2.63,;-8.06,2.8,;-6.73,2.03,;-.06,-1.83,;1.41,-2.3,;1.88,-3.77,;2.3,-1.06,;3.84,-1.06,;4.61,-2.42,;6.16,-2.42,;6.93,-1.08,;8.47,-1.06,;10.02,-1.06,;6.16,.27,;6.91,1.61,;6.13,2.94,;4.59,2.91,;3.84,1.58,;4.61,.27,)| Show InChI InChI=1S/C25H17FN4O4/c26-15-6-8-17(9-7-15)34-25(33)28-13-16-11-21(28)22-23(31)30(24(32)29(16)22)20-10-5-14(12-27)18-3-1-2-4-19(18)20/h1-10,16,21,31H,11,13H2/t16-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156516
((1S,6R,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n21 |wU:11.10,9.9,(-9.25,-.05,;-7.91,.7,;-7.93,2.25,;-9.27,1.48,;-6.58,-.05,;-5.25,.72,;-5.25,2.25,;-3.91,-.05,;-3.91,-1.6,;-2.58,-2.36,;-1.82,-.61,;-2.58,.72,;-1.24,-.05,;.22,.44,;.69,1.89,;1.13,-.83,;2.66,-.83,;3.44,-2.16,;4.99,-2.17,;5.76,-.83,;7.31,-.83,;8.09,-2.17,;8.09,.52,;4.96,.52,;5.74,1.85,;4.96,3.16,;3.41,3.16,;2.66,1.82,;3.44,.51,;.22,-2.07,;.69,-3.53,;-1.24,-1.6,)| Show InChI InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17,27H,10-11H2,1-3H3/t12-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM18525
(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | 
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50156514
((1S,6R,7S)-8-(4-Butyl-benzoyl)-4-(4-nitro-phenyl)-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C24H24N4O5/c1-2-3-4-15-5-7-16(8-6-15)22(29)25-14-19-13-20(25)21-23(30)27(24(31)26(19)21)17-9-11-18(12-10-17)28(32)33/h5-12,19-20,30H,2-4,13-14H2,1H3/t19-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156518
(4-[(1S,6R,7S)-8-(4-Butyl-benzoyl)-3,5-dioxo-2,4,8-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C25H24N4O3/c1-2-3-4-16-5-9-18(10-6-16)23(30)27-15-20-13-21(27)22-24(31)29(25(32)28(20)22)19-11-7-17(14-26)8-12-19/h5-12,20-21,31H,2-4,13,15H2,1H3/t20-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156509
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156507
((1R,6S,7R)-4-(4-Nitro-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C18H20N4O6/c1-18(2,3)28-17(25)19-9-12-8-13(19)14-15(23)21(16(24)20(12)14)10-4-6-11(7-5-10)22(26)27/h4-7,12-13,23H,8-9H2,1-3H3/t12-,13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156512
(4-[(1S,6R,7S)-8-(4-Butyl-benzoyl)-3,5-dioxo-2,4,8-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C26H23F3N4O3/c1-2-3-4-15-5-7-16(8-6-15)23(34)31-14-19-12-21(31)22-24(35)33(25(36)32(19)22)18-10-9-17(13-30)20(11-18)26(27,28)29/h5-11,19,21,35H,2-4,12,14H2,1H3/t19-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156511
((1S,6S,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n21 |wU:11.10,9.9,(-9.25,-.05,;-7.93,.7,;-7.93,2.25,;-9.25,1.48,;-6.58,-.05,;-5.24,.72,;-5.25,2.25,;-3.91,-.05,;-3.91,-1.6,;-2.58,-2.36,;-1.81,-.61,;-2.58,.72,;-1.24,-.05,;.22,.44,;.7,1.89,;1.13,-.83,;2.66,-.83,;3.45,-2.16,;4.99,-2.17,;5.74,-.83,;7.31,-.83,;8.09,-2.17,;8.09,.52,;4.98,.52,;5.73,1.85,;4.96,3.16,;3.41,3.16,;2.66,1.82,;3.44,.51,;.22,-2.07,;.7,-3.53,;-1.24,-1.6,)| Show InChI InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17,27H,10-11H2,1-3H3/t12-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156517
((1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-6-...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@]1(C)N2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C21H21F3N4O4/c1-19(2,3)32-18(31)26-10-13-8-15(26)20(4)16(29)27(17(30)28(13)20)12-6-5-11(9-25)14(7-12)21(22,23)24/h5-7,13,15H,8,10H2,1-4H3/t13-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156510
((1R,6S,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50156515
((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+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156514
((1S,6R,7S)-8-(4-Butyl-benzoyl)-4-(4-nitro-phenyl)-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C24H24N4O5/c1-2-3-4-15-5-7-16(8-6-15)22(29)25-14-19-13-20(25)21-23(30)27(24(31)26(19)21)17-9-11-18(12-10-17)28(32)33/h5-12,19-20,30H,2-4,13-14H2,1H3/t19-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM18525
(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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 |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50156504
((1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H14F4N4O4/c23-12-2-5-15(6-3-12)34-21(33)28-10-14-8-17(28)18-19(31)30(20(32)29(14)18)13-4-1-11(9-27)16(7-13)22(24,25)26/h1-7,14,17,31H,8,10H2/t14-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156507
((1R,6S,7R)-4-(4-Nitro-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C18H20N4O6/c1-18(2,3)28-17(25)19-9-12-8-13(19)14-15(23)21(16(24)20(12)14)10-4-6-11(7-5-10)22(26)27/h4-7,12-13,23H,8-9H2,1-3H3/t12-,13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156509
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156513
((1S,6R,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |wU:3.3,5.4,(1.62,1.68,;1.15,.21,;-.3,-.27,;-1.63,.51,;-.88,-.83,;-1.63,-2.57,;-2.96,-1.81,;-2.96,-.27,;-4.29,.51,;-4.29,2.05,;-5.63,-.27,;-6.96,.51,;-8.29,-.27,;-9.63,.49,;-9.65,2.05,;-10.86,2.66,;-8.29,2.82,;-6.96,2.05,;-.3,-1.81,;1.15,-2.28,;1.62,-3.74,;2.04,-1.04,;3.61,-1.04,;4.37,-2.38,;5.9,-2.38,;6.69,-1.05,;8.24,-1.05,;9.01,-2.38,;9.01,.3,;5.9,.3,;6.67,1.63,;5.9,2.96,;4.36,2.94,;3.61,1.61,;4.37,.3,)| Show InChI InChI=1S/C24H17FN4O6/c25-13-5-7-15(8-6-13)35-24(32)26-12-14-11-20(26)21-22(30)28(23(31)27(14)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,14,20,30H,11-12H2/t14-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM18525
(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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 |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50156518
(4-[(1S,6R,7S)-8-(4-Butyl-benzoyl)-3,5-dioxo-2,4,8-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C25H24N4O3/c1-2-3-4-16-5-9-18(10-6-16)23(30)27-15-20-13-21(27)22-24(31)29(25(32)28(20)22)19-11-7-17(14-26)8-12-19/h5-12,20-21,31H,2-4,13,15H2,1H3/t20-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156508
((1S,6R,7S)-4-(4-Cyano-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c2ccccc12 |wU:3.3,5.4,(1.88,1.65,;1.41,.18,;-.06,-.29,;-1.39,.48,;-.62,-.85,;-1.39,-2.6,;-2.7,-1.83,;-2.7,-.29,;-4.06,.48,;-4.06,2.03,;-5.39,-.29,;-6.73,.48,;-8.06,-.29,;-9.39,.46,;-9.41,2.03,;-10.59,2.63,;-8.06,2.8,;-6.73,2.03,;-.06,-1.83,;1.41,-2.3,;1.88,-3.77,;2.3,-1.06,;3.84,-1.06,;4.61,-2.42,;6.16,-2.42,;6.93,-1.08,;8.47,-1.06,;10.02,-1.06,;6.16,.27,;6.91,1.61,;6.13,2.94,;4.59,2.91,;3.84,1.58,;4.61,.27,)| Show InChI InChI=1S/C25H17FN4O4/c26-15-6-8-17(9-7-15)34-25(33)28-13-16-11-21(28)22-23(31)30(24(32)29(16)22)20-10-5-14(12-27)18-3-1-2-4-19(18)20/h1-10,16,21,31H,11,13H2/t16-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 640 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 770 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156517
((1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-6-...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@]1(C)N2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C21H21F3N4O4/c1-19(2,3)32-18(31)26-10-13-8-15(26)20(4)16(29)27(17(30)28(13)20)12-6-5-11(9-25)14(7-12)21(22,23)24/h5-7,13,15H,8,10H2,1-4H3/t13-,15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM18162
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156511
((1S,6S,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n21 |wU:11.10,9.9,(-9.25,-.05,;-7.93,.7,;-7.93,2.25,;-9.25,1.48,;-6.58,-.05,;-5.24,.72,;-5.25,2.25,;-3.91,-.05,;-3.91,-1.6,;-2.58,-2.36,;-1.81,-.61,;-2.58,.72,;-1.24,-.05,;.22,.44,;.7,1.89,;1.13,-.83,;2.66,-.83,;3.45,-2.16,;4.99,-2.17,;5.74,-.83,;7.31,-.83,;8.09,-2.17,;8.09,.52,;4.98,.52,;5.73,1.85,;4.96,3.16,;3.41,3.16,;2.66,1.82,;3.44,.51,;.22,-2.07,;.7,-3.53,;-1.24,-1.6,)| Show InChI InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17,27H,10-11H2,1-3H3/t12-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.33E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156508
((1S,6R,7S)-4-(4-Cyano-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c2ccccc12 |wU:3.3,5.4,(1.88,1.65,;1.41,.18,;-.06,-.29,;-1.39,.48,;-.62,-.85,;-1.39,-2.6,;-2.7,-1.83,;-2.7,-.29,;-4.06,.48,;-4.06,2.03,;-5.39,-.29,;-6.73,.48,;-8.06,-.29,;-9.39,.46,;-9.41,2.03,;-10.59,2.63,;-8.06,2.8,;-6.73,2.03,;-.06,-1.83,;1.41,-2.3,;1.88,-3.77,;2.3,-1.06,;3.84,-1.06,;4.61,-2.42,;6.16,-2.42,;6.93,-1.08,;8.47,-1.06,;10.02,-1.06,;6.16,.27,;6.91,1.61,;6.13,2.94,;4.59,2.91,;3.84,1.58,;4.61,.27,)| Show InChI InChI=1S/C25H17FN4O4/c26-15-6-8-17(9-7-15)34-25(33)28-13-16-11-21(28)22-23(31)30(24(32)29(16)22)20-10-5-14(12-27)18-3-1-2-4-19(18)20/h1-10,16,21,31H,11,13H2/t16-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.87E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156507
((1R,6S,7R)-4-(4-Nitro-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C18H20N4O6/c1-18(2,3)28-17(25)19-9-12-8-13(19)14-15(23)21(16(24)20(12)14)10-4-6-11(7-5-10)22(26)27/h4-7,12-13,23H,8-9H2,1-3H3/t12-,13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.39E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156521
((1S,6R,7S)-8-Benzoyl-4-(4-nitro-phenyl)-2,4,8-tria...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C20H16N4O5/c25-18(12-4-2-1-3-5-12)21-11-15-10-16(21)17-19(26)23(20(27)22(15)17)13-6-8-14(9-7-13)24(28)29/h1-9,15-16,26H,10-11H2/t15-,16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156509
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156516
((1S,6R,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n21 |wU:11.10,9.9,(-9.25,-.05,;-7.91,.7,;-7.93,2.25,;-9.27,1.48,;-6.58,-.05,;-5.25,.72,;-5.25,2.25,;-3.91,-.05,;-3.91,-1.6,;-2.58,-2.36,;-1.82,-.61,;-2.58,.72,;-1.24,-.05,;.22,.44,;.69,1.89,;1.13,-.83,;2.66,-.83,;3.44,-2.16,;4.99,-2.17,;5.76,-.83,;7.31,-.83,;8.09,-2.17,;8.09,.52,;4.96,.52,;5.74,1.85,;4.96,3.16,;3.41,3.16,;2.66,1.82,;3.44,.51,;.22,-2.07,;.69,-3.53,;-1.24,-1.6,)| Show InChI InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17,27H,10-11H2,1-3H3/t12-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156504
((1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C22H14F4N4O4/c23-12-2-5-15(6-3-12)34-21(33)28-10-14-8-17(28)18-19(31)30(20(32)29(14)18)13-4-1-11(9-27)16(7-13)22(24,25)26/h1-7,14,17,31H,8,10H2/t14-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156516
((1S,6R,7S)-4-(4-Nitro-naphthalen-1-yl)-3,5-dioxo-2...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+]([O-])=O)c4ccccc34)c(=O)n21 |wU:11.10,9.9,(-9.25,-.05,;-7.91,.7,;-7.93,2.25,;-9.27,1.48,;-6.58,-.05,;-5.25,.72,;-5.25,2.25,;-3.91,-.05,;-3.91,-1.6,;-2.58,-2.36,;-1.82,-.61,;-2.58,.72,;-1.24,-.05,;.22,.44,;.69,1.89,;1.13,-.83,;2.66,-.83,;3.44,-2.16,;4.99,-2.17,;5.76,-.83,;7.31,-.83,;8.09,-2.17,;8.09,.52,;4.96,.52,;5.74,1.85,;4.96,3.16,;3.41,3.16,;2.66,1.82,;3.44,.51,;.22,-2.07,;.69,-3.53,;-1.24,-1.6,)| Show InChI InChI=1S/C22H22N4O6/c1-22(2,3)32-21(29)23-11-12-10-17(23)18-19(27)25(20(28)24(12)18)15-8-9-16(26(30)31)14-7-5-4-6-13(14)15/h4-9,12,17,27H,10-11H2,1-3H3/t12-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.43E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156514
((1S,6R,7S)-8-(4-Butyl-benzoyl)-4-(4-nitro-phenyl)-...)Show SMILES CCCCc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)[N+]([O-])=O)c(=O)n21 Show InChI InChI=1S/C24H24N4O5/c1-2-3-4-15-5-7-16(8-6-15)22(29)25-14-19-13-20(25)21-23(30)27(24(31)26(19)21)17-9-11-18(12-10-17)28(32)33/h5-12,19-20,30H,2-4,13-14H2,1H3/t19-,20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.97E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM18162
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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)) | BDBM50156505
((1S,6S,7S)-4-(4-Cyano-phenyl)-3,5-dioxo-2,4,8-tria...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(cc3)C#N)c(=O)n21 Show InChI InChI=1S/C19H20N4O4/c1-19(2,3)27-18(26)21-10-13-8-14(21)15-16(24)23(17(25)22(13)15)12-6-4-11(9-20)5-7-12/h4-7,13-14,24H,8,10H2,1-3H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against androgen receptor of 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)) | BDBM50156506
((1S,6S,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-3,...)Show SMILES CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c(c3)C(F)(F)F)c(=O)n21 Show InChI InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14,28H,7,9H2,1-3H3/t12-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap 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 | |
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