new BindingDB logo
myBDB logout

BDBM50113752 2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-3,3-dimethyl-butan-1-ol::CHEMBL540188

SMILES: CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)C(C)(C)C)nc12

InChI Key: InChIKey=UJJMBDRCOCNYID-OAHLLOKOSA-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 = 50113752   
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))
BDBM50113752
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)C(C)(C)C)nc12
Show InChI InChI=1S/C20H27ClN6O/c1-12(2)27-11-22-16-17(23-14-8-6-7-13(21)9-14)25-19(26-18(16)27)24-15(10-28)20(3,4)5/h6-9,11-12,15,28H,10H2,1-5H3,(H2,23,24,25,26)/t15-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.30E+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