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BDBM50113751 3-{(2-Hydroxy-ethyl)-[9-isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-amino}-propan-1-ol::CHEMBL80225

SMILES: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCCO)cc1

InChI Key: InChIKey=YARUXAJBVUMBKR-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50113751   
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))
BDBM50113751
PNG
(3-{(2-Hydroxy-ethyl)-[9-isopropyl-6-(4-methoxy-ben...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCCO)cc1
Show InChI InChI=1S/C21H30N6O3/c1-15(2)27-14-23-18-19(22-13-16-5-7-17(30-3)8-6-16)24-21(25-20(18)27)26(10-12-29)9-4-11-28/h5-8,14-15,28-29H,4,9-13H2,1-3H3,(H,22,24,25)
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PC cid
PC sid
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PubMed
n/an/a 2.50E+5n/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