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BDBM50113695 2-{[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-methyl-amino}-1-phenyl-ethanol::CHEMBL80562

SMILES: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(C)CC(O)c2ccccc2)cc1

InChI Key: InChIKey=QQHWRZZTULBEDE-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50113695   
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
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50113695
PNG
(2-{[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(C)CC(O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N6O2/c1-17(2)31-16-27-22-23(26-14-18-10-12-20(33-4)13-11-18)28-25(29-24(22)31)30(3)15-21(32)19-8-6-5-7-9-19/h5-13,16-17,21,32H,14-15H2,1-4H3,(H,26,28,29)
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 7: 2697-2702 (1997)


Article DOI: 10.1016/S0960-894X(97)10076-2
BindingDB Entry DOI: 10.7270/Q2FJ2H8Q
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113695
PNG
(2-{[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(C)CC(O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N6O2/c1-17(2)31-16-27-22-23(26-14-18-10-12-20(33-4)13-11-18)28-25(29-24(22)31)30(3)15-21(32)19-8-6-5-7-9-19/h5-13,16-17,21,32H,14-15H2,1-4H3,(H,26,28,29)
PDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+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