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BDBM50323026 (1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diaza-tricyclo[5.3.1.0*2,6*]undecane-9-carboxylic acid ethylamide::CHEMBL1210907

SMILES: CCNC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F

InChI Key: InChIKey=RAMJMBBGTLAZRZ-BGYRXZFFSA-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
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50323026   
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))
BDBM50323026
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCNC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31)/t19-,20+
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Article
PubMed
176n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323026
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCNC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31)/t19-,20+
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Article
PubMed
n/an/a 313n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323026
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCNC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31)/t19-,20+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.46E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair