BindingDB logo
myBDB logout

BDBM50391851 CHEMBL2147046::US9133160, 45

SMILES: CCOc1ncncc1-c1cccc2n(CC(F)(F)F)cnc12

InChI Key: InChIKey=MYGRSEGEONREBO-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50391851   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50391851
PNG
(CHEMBL2147046 | US9133160, 45)
Show SMILES CCOc1ncncc1-c1cccc2n(CC(F)(F)F)cnc12
Show InChI InChI=1S/C15H13F3N4O/c1-2-23-14-11(6-19-8-20-14)10-4-3-5-12-13(10)21-9-22(12)7-15(16,17)18/h3-6,8-9H,2,7H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 135n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as substrate by SPA assay


ACS Med Chem Lett 3: 614-615 (2012)


Article DOI: 10.1021/ml300157r
BindingDB Entry DOI: 10.7270/Q2V125W6
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50391851
PNG
(CHEMBL2147046 | US9133160, 45)
Show SMILES CCOc1ncncc1-c1cccc2n(CC(F)(F)F)cnc12
Show InChI InChI=1S/C15H13F3N4O/c1-2-23-14-11(6-19-8-20-14)10-4-3-5-12-13(10)21-9-22(12)7-15(16,17)18/h3-6,8-9H,2,7H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 135n/an/an/an/a7.24



Bristol-Meyers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US9133160 (2015)


BindingDB Entry DOI: 10.7270/Q2KD1WQK
More data for this
Ligand-Target Pair