new BindingDB logo
myBDB logout

BDBM50113712 2-{1-[6-(3-Iodo-benzylamino)-9-isopropyl-9H-purin-2-yl]-piperidin-2-yl}-ethanol::CHEMBL77126

SMILES: CC(C)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N1CCCCC1CCO

InChI Key: InChIKey=IVVPGZOWSNQTIN-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 = 50113712   
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))
BDBM50113712
PNG
(2-{1-[6-(3-Iodo-benzylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C22H29IN6O/c1-15(2)29-14-25-19-20(24-13-16-6-5-7-17(23)12-16)26-22(27-21(19)29)28-10-4-3-8-18(28)9-11-30/h5-7,12,14-15,18,30H,3-4,8-11,13H2,1-2H3,(H,24,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.00E+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