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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 442.4
BDBM50443929

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

Found 3 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
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50443929
PNG
(CHEMBL3091802)
Show SMILES COc1ccc(Nc2ncnc3c4ncc(cc4oc23)-c2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C24H18N4O5/c1-29-16-6-4-15(9-18(16)30-2)28-24-23-22(26-11-27-24)21-20(33-23)8-14(10-25-21)13-3-5-17-19(7-13)32-12-31-17/h3-11H,12H2,1-2H3,(H,26,27,28)
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



UMR 6014& FR 3038; Univ Rouen; INSA Rouen; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 6784-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.019
BindingDB Entry DOI: 10.7270/Q2MC91HJ
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50443929
PNG
(CHEMBL3091802)
Show SMILES COc1ccc(Nc2ncnc3c4ncc(cc4oc23)-c2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C24H18N4O5/c1-29-16-6-4-15(9-18(16)30-2)28-24-23-22(26-11-27-24)21-20(33-23)8-14(10-25-21)13-3-5-17-19(7-13)32-12-31-17/h3-11H,12H2,1-2H3,(H,26,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

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



UMR 6014& FR 3038; Univ Rouen; INSA Rouen; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate


Bioorg Med Chem Lett 23: 6784-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.019
BindingDB Entry DOI: 10.7270/Q2MC91HJ
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50443929
PNG
(CHEMBL3091802)
Show SMILES COc1ccc(Nc2ncnc3c4ncc(cc4oc23)-c2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C24H18N4O5/c1-29-16-6-4-15(9-18(16)30-2)28-24-23-22(26-11-27-24)21-20(33-23)8-14(10-25-21)13-3-5-17-19(7-13)32-12-31-17/h3-11H,12H2,1-2H3,(H,26,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



UMR 6014& FR 3038; Univ Rouen; INSA Rouen; CNRS

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counti...


Bioorg Med Chem Lett 23: 6784-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.019
BindingDB Entry DOI: 10.7270/Q2MC91HJ
More data for this
Ligand-Target Pair