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BDBM50113693 2-[6-(3-Amino-4-chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-3-methyl-butan-1-ol::CHEMBL311354

SMILES: CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=DHCJDXXRSBEGSO-HNNXBMFYSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50113693   
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))
BDBM50113693
PNG
(2-[6-(3-Amino-4-chloro-phenylamino)-9-isopropyl-9H...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-13(20)14(21)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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PubMed
n/an/a 5.20E+7n/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