new BindingDB logo
myBDB logout

BDBM50156517 (1S,6R,7S)-4-(4-Cyano-3-trifluoromethyl-phenyl)-6-methyl-3,5-dioxo-2,4,8-triaza-tricyclo[5.2.1.0*2,6*]decane-8-carboxylic acid tert-butyl ester::CHEMBL188261

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

InChI Key: InChIKey=BOROTNFLIVKJEO-ZQGRQUNCSA-N

Data: 1 KI  2 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 = 50156517   
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))
BDBM50156517
PNG
((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
Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/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
PNG
((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
Article
PubMed
n/an/a 1.04E+4n/an/an/an/an/an/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))
BDBM50156517
PNG
((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
Article
PubMed
n/an/a 780n/an/an/an/an/an/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