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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM50323013'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50323013
PNG
(4-((1S,2S,6R,7R)-9-Cyclopropylmethyl-1,7-dimethyl-...)
Show SMILES C[C@@]12O[C@@](C)(c3c(O)n(c(O)c13)-c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(CC1CC1)C2=O |r|
Show InChI InChI=1S/C22H18F3N3O5/c1-20-14-15(21(2,33-20)19(32)27(18(20)31)9-10-3-4-10)17(30)28(16(14)29)12-6-5-11(8-26)13(7-12)22(23,24)25/h5-7,10,29-30H,3-4,9H2,1-2H3/t20-,21+
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50n/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))
BDBM50323013
PNG
(4-((1S,2S,6R,7R)-9-Cyclopropylmethyl-1,7-dimethyl-...)
Show SMILES C[C@@]12O[C@@](C)(c3c(O)n(c(O)c13)-c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(CC1CC1)C2=O |r|
Show InChI InChI=1S/C22H18F3N3O5/c1-20-14-15(21(2,33-20)19(32)27(18(20)31)9-10-3-4-10)17(30)28(16(14)29)12-6-5-11(8-26)13(7-12)22(23,24)25/h5-7,10,29-30H,3-4,9H2,1-2H3/t20-,21+
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Article
PubMed
n/an/a 873n/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))
BDBM50323013
PNG
(4-((1S,2S,6R,7R)-9-Cyclopropylmethyl-1,7-dimethyl-...)
Show SMILES C[C@@]12O[C@@](C)(c3c(O)n(c(O)c13)-c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(CC1CC1)C2=O |r|
Show InChI InChI=1S/C22H18F3N3O5/c1-20-14-15(21(2,33-20)19(32)27(18(20)31)9-10-3-4-10)17(30)28(16(14)29)12-6-5-11(8-26)13(7-12)22(23,24)25/h5-7,10,29-30H,3-4,9H2,1-2H3/t20-,21+
PDB
MMDB

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Reactome pathway
KEGG

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.33E+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