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BDBM50113694 3-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-ylamino]-propane-1,2-diol::CHEMBL312530

SMILES: COc1ccc(CNc2nc(NCC(O)CO)nc3n(cnc23)C(C)C)cc1

InChI Key: InChIKey=GLRWRTCANDHISI-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 = 50113694   
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))
BDBM50113694
PNG
(3-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCC(O)CO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H26N6O3/c1-12(2)25-11-22-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)21-9-14(27)10-26/h4-7,11-12,14,26-27H,8-10H2,1-3H3,(H2,20,21,23,24)
PDB

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 2.00E+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))
BDBM50113694
PNG
(3-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCC(O)CO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H26N6O3/c1-12(2)25-11-22-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)21-9-14(27)10-26/h4-7,11-12,14,26-27H,8-10H2,1-3H3,(H2,20,21,23,24)
PDB

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KEGG

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