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BDBM7562 1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-3-methylpentan-3-ol::C2-substituted purine deriv. 3c::CHEMBL338924

SMILES: CCC(C)(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=PESFADVCQDQRNO-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 7562   
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))
BDBM7562
PNG
(1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-...)
Show SMILES CCC(C)(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H29N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,11-13H2,1-4H3,(H,22,24,25)
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Institut Curie

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1 (CDK1)


J Med Chem 43: 4098-108 (2000)


BindingDB Entry DOI: 10.7270/Q24B321Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM7562
PNG
(1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]-...)
Show SMILES CCC(C)(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H29N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,11-13H2,1-4H3,(H,22,24,25)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/a7.230



Institut Curie



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 8: 793-8 (1998)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2TQ5ZRN
More data for this
Ligand-Target Pair