new BindingDB logo
myBDB logout

BDBM50113686 2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2-yl]-(4-fluoro-benzyl)-amino]-3-methyl-butan-1-ol::CHEMBL276120

SMILES: CC(C)[C@H](CO)N(Cc1ccc(F)cc1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=QRVXWPKYYKTVEL-QFIPXVFZSA-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 = 50113686   
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))
BDBM50113686
PNG
(2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(Cc1ccc(F)cc1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H30ClFN6O/c1-16(2)22(14-35)33(13-18-8-10-20(28)11-9-18)26-31-24(30-21-7-5-6-19(27)12-21)23-25(32-26)34(15-29-23)17(3)4/h5-12,15-17,22,35H,13-14H2,1-4H3,(H,30,31,32)/t22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+7n/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