Found 54 hits of Enzyme Inhibition Constant Data 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)) | BDBM50157823
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14| Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0100 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157826
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:7,THB:10:9:7.8:4.5,(.45,2.28,;-.79,1.39,;-2.24,1.86,;-3.71,2.32,;-4.12,3.9,;-4.98,2.62,;-4.64,1.11,;-6.17,.83,;-5.2,2.02,;-3.15,.6,;-2.24,-.63,;-2.72,-2.1,;-.79,-.16,;.54,-.93,;.54,-2.47,;1.86,-3.23,;3.19,-2.47,;4.53,-3.23,;4.53,-4.76,;5.83,-2.48,;3.19,-.93,;4.53,-.16,;4.53,1.39,;3.17,2.14,;1.86,1.39,;1.86,-.16,)| Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM35909
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 2 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157825
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |TLB:9:8:7:4.5,THB:1:2:7:4.5| Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157824
((3a alpha,4beta,8beta,8a alpha)-4,5,6,7,8,8a-hexah...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |wD:7.7,9.8,c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4,(.68,2.16,;-.56,1.25,;-2.02,1.72,;-3.49,2.21,;-5.01,1.88,;-5.95,.69,;-4.45,1,;-4.75,2.51,;-5.9,3.54,;-3.99,3.84,;-2.93,.48,;-2.02,-.78,;-2.5,-2.25,;-.56,-.29,;.78,-1.06,;.78,-2.62,;2.11,-3.39,;3.44,-2.62,;4.77,-3.39,;4.77,-4.93,;6.11,-2.62,;3.44,-1.08,;4.77,-.29,;4.77,1.25,;3.43,2.02,;2.1,1.25,;2.11,-.29,)| Show InChI InChI=1S/C21H16N2O4/c24-20-18-12-5-6-13(15-9-14(12)15)19(18)21(25)22(20)16-7-8-17(23(26)27)11-4-2-1-3-10(11)16/h1-8,12-15,24-25H,9H2/t12?,13?,14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157825
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |TLB:9:8:7:4.5,THB:1:2:7:4.5| Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157816
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:6,THB:9:8:6.7:4| Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157821
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4| Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157827
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:8,THB:11:10:9.8:5.4.6,(.68,2.16,;-.58,1.25,;-2.03,1.74,;-3.5,2.21,;-3.83,3.73,;-5.9,3.54,;-4.76,2.51,;-4.46,1,;-5.97,.69,;-5.02,1.91,;-2.94,.48,;-2.03,-.75,;-2.51,-2.22,;-.58,-.29,;.77,-1.06,;.77,-2.6,;2.1,-3.37,;3.43,-2.6,;4.78,-3.39,;4.77,-4.93,;6.11,-2.62,;3.43,-1.06,;4.76,-.29,;4.76,1.25,;3.41,2.02,;2.08,1.25,;2.1,-.29,)| Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157827
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:8,THB:11:10:9.8:5.4.6,(.68,2.16,;-.58,1.25,;-2.03,1.74,;-3.5,2.21,;-3.83,3.73,;-5.9,3.54,;-4.76,2.51,;-4.46,1,;-5.97,.69,;-5.02,1.91,;-2.94,.48,;-2.03,-.75,;-2.51,-2.22,;-.58,-.29,;.77,-1.06,;.77,-2.6,;2.1,-3.37,;3.43,-2.6,;4.78,-3.39,;4.77,-4.93,;6.11,-2.62,;3.43,-1.06,;4.76,-.29,;4.76,1.25,;3.41,2.02,;2.08,1.25,;2.1,-.29,)| Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157822
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:7,THB:1:2:8.7:5.4| Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157826
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:7,THB:10:9:7.8:4.5,(.45,2.28,;-.79,1.39,;-2.24,1.86,;-3.71,2.32,;-4.12,3.9,;-4.98,2.62,;-4.64,1.11,;-6.17,.83,;-5.2,2.02,;-3.15,.6,;-2.24,-.63,;-2.72,-2.1,;-.79,-.16,;.54,-.93,;.54,-2.47,;1.86,-3.23,;3.19,-2.47,;4.53,-3.23,;4.53,-4.76,;5.83,-2.48,;3.19,-.93,;4.53,-.16,;4.53,1.39,;3.17,2.14,;1.86,1.39,;1.86,-.16,)| Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157817
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:4.5:8.9.7| Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 20 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157820
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:7,THB:10:9:7.8:5.4| Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 28 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157818
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O |c:14,TLB:9:11:16.18:14.13,19:18:20.11:14.13,THB:17:16:20.11:14.13| Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 33 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18525
(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
| 35 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM35909
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 43 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
| 64 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157820
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:7,THB:10:9:7.8:5.4| Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 83 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157822
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:7,THB:1:2:8.7:5.4| Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157819
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)| Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 115 | 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
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157816
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:6,THB:9:8:6.7:4| Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 158 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157823
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14| Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 171 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157818
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O |c:14,TLB:9:11:16.18:14.13,19:18:20.11:14.13,THB:17:16:20.11:14.13| Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 432 | 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157817
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:4.5:8.9.7| Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.81E+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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157821
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4| Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20E+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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157819
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)| Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| 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
Binding affinity for androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157822
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:7,THB:1:2:8.7:5.4| Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2 | 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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157825
((2R,6S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza...)Show SMILES Oc1c2C3CCC(C3)c2c(O)n1-c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |TLB:9:8:7:4.5,THB:1:2:7:4.5| Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2 | 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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157817
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:4.5:8.9.7| Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM35909
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157821
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4| Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+ | 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 | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157816
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:6,THB:9:8:6.7:4| Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2 | 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 | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157827
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:8,THB:11:10:9.8:5.4.6,(.68,2.16,;-.58,1.25,;-2.03,1.74,;-3.5,2.21,;-3.83,3.73,;-5.9,3.54,;-4.76,2.51,;-4.46,1,;-5.97,.69,;-5.02,1.91,;-2.94,.48,;-2.03,-.75,;-2.51,-2.22,;-.58,-.29,;.77,-1.06,;.77,-2.6,;2.1,-3.37,;3.43,-2.6,;4.78,-3.39,;4.77,-4.93,;6.11,-2.62,;3.43,-1.06,;4.76,-.29,;4.76,1.25,;3.41,2.02,;2.08,1.25,;2.1,-.29,)| Show InChI InChI=1S/C21H18N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-13,24-25H,3-5H2 | 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 | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157818
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O |c:14,TLB:9:11:16.18:14.13,19:18:20.11:14.13,THB:17:16:20.11:14.13| Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157822
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:7,THB:1:2:8.7:5.4| Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2 | 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 | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157823
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14| Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3 | 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 | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157821
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4| Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+ | 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 | 148 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157820
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:7,THB:10:9:7.8:5.4| Show InChI InChI=1S/C16H13Cl2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2 | 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 | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18525
(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 | 173 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157817
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:4.5:8.9.7| Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 179 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157816
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:6,THB:9:8:6.7:4| Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2 | 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 | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157822
((2R,6S)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:7,THB:1:2:8.7:5.4| Show InChI InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,22-23H,6-7H2 | 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 | 196 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157826
((2S,6R)-4-(4-Nitro-naphthalen-1-yl)-4-aza-tricyclo...)Show SMILES Oc1c2C3CCC(C=C3)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |c:7,THB:10:9:7.8:4.5,(.45,2.28,;-.79,1.39,;-2.24,1.86,;-3.71,2.32,;-4.12,3.9,;-4.98,2.62,;-4.64,1.11,;-6.17,.83,;-5.2,2.02,;-3.15,.6,;-2.24,-.63,;-2.72,-2.1,;-.79,-.16,;.54,-.93,;.54,-2.47,;1.86,-3.23,;3.19,-2.47,;4.53,-3.23,;4.53,-4.76,;5.83,-2.48,;3.19,-.93,;4.53,-.16,;4.53,1.39,;3.17,2.14,;1.86,1.39,;1.86,-.16,)| Show InChI InChI=1S/C20H16N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-6,9-12,23-24H,7-8H2 | 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 | 224 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157816
((2R,6S)-4-(3,4-Dichloro-phenyl)-4-aza-tricyclo[5.2...)Show SMILES Oc1c2C3CC(C=C3)c2c(O)n1-c1ccc(Cl)c(Cl)c1 |c:6,THB:9:8:6.7:4| Show InChI InChI=1S/C15H11Cl2NO2/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,19-20H,5H2 | 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 | 307 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18525
(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
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157819
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)| Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mutant T877A Androgen receptor in human LNCaP cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157817
((2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricycl...)Show SMILES Oc1c2C3CCC(CCC3)c2c(O)n1-c1cccc(c1)C(F)(F)F |TLB:1:2:4.5:8.9.7| Show InChI InChI=1S/C18H18F3NO2/c19-18(20,21)12-5-2-6-13(9-12)22-16(23)14-10-3-1-4-11(8-7-10)15(14)17(22)24/h2,5-6,9-11,23-24H,1,3-4,7-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 658 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18525
(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 | 725 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157824
((3a alpha,4beta,8beta,8a alpha)-4,5,6,7,8,8a-hexah...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1ccc([N+]([O-])=O)c2ccccc12 |wD:7.7,9.8,c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4,(.68,2.16,;-.56,1.25,;-2.02,1.72,;-3.49,2.21,;-5.01,1.88,;-5.95,.69,;-4.45,1,;-4.75,2.51,;-5.9,3.54,;-3.99,3.84,;-2.93,.48,;-2.02,-.78,;-2.5,-2.25,;-.56,-.29,;.78,-1.06,;.78,-2.62,;2.11,-3.39,;3.44,-2.62,;4.77,-3.39,;4.77,-4.93,;6.11,-2.62,;3.44,-1.08,;4.77,-.29,;4.77,1.25,;3.43,2.02,;2.1,1.25,;2.11,-.29,)| Show InChI InChI=1S/C21H16N2O4/c24-20-18-12-5-6-13(15-9-14(12)15)19(18)21(25)22(20)16-7-8-17(23(26)27)11-4-2-1-3-10(11)16/h1-8,12-15,24-25H,9H2/t12?,13?,14-,15+ | 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 | 786 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157821
((2R,6S,8S,10R)-4-[3-(trifluoromethyl)phenyl]-4-aza...)Show SMILES Oc1c2C3C=CC([C@@H]4C[C@H]34)c2c(O)n1-c1cccc(c1)C(F)(F)F |c:4,TLB:11:10:7.9:5.4,8:7:2.10:5.4,8:9:2.10:5.4| Show InChI InChI=1S/C18H14F3NO2/c19-18(20,21)8-2-1-3-9(6-8)22-16(23)14-10-4-5-11(13-7-12(10)13)15(14)17(22)24/h1-6,10-13,23-24H,7H2/t10?,11?,12-,13+ | 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 | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157819
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)| Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157818
((2R,6S,10R,11S)-4-(4-Bromo-3-methyl-phenyl)-10,11-...)Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3C=CC([C@H](O)[C@@H]3O)c2c1O |c:14,TLB:9:11:16.18:14.13,19:18:20.11:14.13,THB:17:16:20.11:14.13| Show InChI InChI=1S/C17H16BrNO4/c1-7-6-8(2-5-11(7)18)19-16(22)12-9-3-4-10(13(12)17(19)23)15(21)14(9)20/h2-6,9-10,14-15,20-23H,1H3/t9?,10?,14-,15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen receptor in human MDA-453 cells |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50157819
((2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-d...)Show SMILES CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)| Show InChI InChI=1S/C20H15N3O5/c1-21-15-7-6-12(18(21)24)16-17(15)20(26)22(19(16)25)13-8-9-14(23(27)28)11-5-3-2-4-10(11)13/h2-9,12,15,25-26H,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.46E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation |
Bioorg Med Chem Lett 15: 271-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH |
More data for this
Ligand-Target Pair | |
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