new BindingDB logo
myBDB logout

BDBM50113685 CHEMBL75809::N*2*-Benzyl-N*2*-(2-dimethylamino-ethyl)-9-isopropyl-N*6*-(4-methoxy-benzyl)-9H-purine-2,6-diamine

SMILES: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCN(C)C)Cc2ccccc2)cc1

InChI Key: InChIKey=CCLAIYQUIJJUGC-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 = 50113685   
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))
BDBM50113685
PNG
(CHEMBL75809 | N*2*-Benzyl-N*2*-(2-dimethylamino-et...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCN(C)C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H35N7O/c1-20(2)34-19-29-24-25(28-17-21-11-13-23(35-5)14-12-21)30-27(31-26(24)34)33(16-15-32(3)4)18-22-9-7-6-8-10-22/h6-14,19-20H,15-18H2,1-5H3,(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 5.00E+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