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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 1' and Ligand = 'BDBM50113681'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113681
PNG
(2-{[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(CC1CCCCC1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H37ClN6O/c1-17(2)22(15-34)32(14-19-9-6-5-7-10-19)26-30-24(29-21-12-8-11-20(27)13-21)23-25(31-26)33(16-28-23)18(3)4/h8,11-13,16-19,22,34H,5-7,9-10,14-15H2,1-4H3,(H,29,30,31)/t22-/m0/s1
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n/an/a 5.30E+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