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BDBM50157823 (2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo[5.2.2.0*2,6*]undec-8-ene-3,5-dione::CHEMBL180681

SMILES: Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O

InChI Key: InChIKey=PTGNGWQICRHLGX-UHFFFAOYSA-N

Data: 2 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50157823   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14|
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for mutant T877A Androgen receptor in human LNCaP cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14|
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
PDB
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PC cid
PC sid
UniChem
Article
PubMed
171n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for androgen receptor in human MDA-453 cells


Bioorg Med Chem Lett 15: 271-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.085
BindingDB Entry DOI: 10.7270/Q2N58KVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50157823
PNG
((2R,6S)-4-(4-Bromo-3-methyl-phenyl)-4-aza-tricyclo...)
Show SMILES Cc1cc(ccc1Br)-n1c(O)c2C3CCC(C=C3)c2c1O |c:17,THB:9:11:16.17:13.14|
Show InChI InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 68n/an/an/an/an/an/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