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BDBM50113739 2(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine::2-(bis-(hydroxylethyl)amino)-6-(4-methoxybenzylamino)-9-isopropylpurine::2-{(2-Hydroxy-ethyl)-[9-isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-amino}-ethanol::CHEMBL80713

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

InChI Key: InChIKey=NQVIIUBWMBHLOZ-UHFFFAOYSA-N

Data: 2 IC50

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

Found 2 hits for monomerid = 50113739   
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))
BDBM50113739
PNG
(2(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
Show InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
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PC cid
PC sid
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Article
n/an/a 500n/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))
BDBM50113739
PNG
(2(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
Show InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
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PubMed
n/an/a 3.30E+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