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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 488.5
BDBM50382801

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50382801
PNG
(CHEMBL2023415)
Show SMILES COc1ccc(cc1)-c1nc(Nc2cccc(NC(=O)NCCN3CCOCC3)c2)nc2nc[nH]c12
Show InChI InChI=1S/C25H28N8O3/c1-35-20-7-5-17(6-8-20)21-22-23(28-16-27-22)32-24(31-21)29-18-3-2-4-19(15-18)30-25(34)26-9-10-33-11-13-36-14-12-33/h2-8,15-16H,9-14H2,1H3,(H2,26,30,34)(H2,27,28,29,31,32)
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PC cid
PC sid
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Article
PubMed
n/an/a 75n/an/an/an/an/an/a



S*BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 2880-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.058
BindingDB Entry DOI: 10.7270/Q2668F6N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50382801
PNG
(CHEMBL2023415)
Show SMILES COc1ccc(cc1)-c1nc(Nc2cccc(NC(=O)NCCN3CCOCC3)c2)nc2nc[nH]c12
Show InChI InChI=1S/C25H28N8O3/c1-35-20-7-5-17(6-8-20)21-22-23(28-16-27-22)32-24(31-21)29-18-3-2-4-19(15-18)30-25(34)26-9-10-33-11-13-36-14-12-33/h2-8,15-16H,9-14H2,1H3,(H2,26,30,34)(H2,27,28,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



S*BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay


Bioorg Med Chem Lett 22: 2880-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.058
BindingDB Entry DOI: 10.7270/Q2668F6N
More data for this
Ligand-Target Pair