new BindingDB logo
myBDB logout

BDBM50113714 CHEMBL306288::N*6*-(3-Chloro-phenyl)-9-isopropyl-N*2*-(2-trifluoromethyl-benzyl)-9H-purine-2,6-diamine

SMILES: CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCc3ccccc3C(F)(F)F)nc12

InChI Key: InChIKey=FCCOQWUQEFXMDG-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50113714   
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113714
PNG
(CHEMBL306288 | N*6*-(3-Chloro-phenyl)-9-isopropyl-...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCc3ccccc3C(F)(F)F)nc12
Show InChI InChI=1S/C22H20ClF3N6/c1-13(2)32-12-28-18-19(29-16-8-5-7-15(23)10-16)30-21(31-20(18)32)27-11-14-6-3-4-9-17(14)22(24,25)26/h3-10,12-13H,11H2,1-2H3,(H2,27,29,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)


BindingDB Entry DOI: 10.7270/Q25B01SB
More data for this
Ligand-Target Pair