BindingDB logo
myBDB logout

BDBM50319612 (R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl)-2-oxo-pyrrolidin-3-yloxy]-2-trifluoromethylbenzonitril::CHEMBL1084843

SMILES: CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1

InChI Key: InChIKey=MFUPVAJJYYGPPT-IBGZPJMESA-N

Data: 7 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 7 hits for monomerid = 50319612   
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
Progesterone receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity to progesterone receptor by PRB assay


J Med Chem 53: 4422-7 (2010)


Article DOI: 10.1021/jm9018004
BindingDB Entry DOI: 10.7270/Q2DV1K1T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response


J Med Chem 53: 4422-7 (2010)


Article DOI: 10.1021/jm9018004
BindingDB Entry DOI: 10.7270/Q2DV1K1T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human AR expressed in baculovirus Sf9 cells system by scintillation counting


J Med Chem 53: 4422-7 (2010)


Article DOI: 10.1021/jm9018004
BindingDB Entry DOI: 10.7270/Q2DV1K1T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor


Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 51n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay


Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 187n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor


Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay


Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair