new BindingDB logo
myBDB logout

BDBM50113684 2-[6-(4-Chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-3-methyl-butan-1-ol::CHEMBL77262

SMILES: CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=ZNHIIHXSCSHKKJ-HNNXBMFYSA-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 = 50113684   
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))
BDBM50113684
PNG
(2-[6-(4-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 8.00E+4n/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