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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM14717'   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14717
PNG
(1-(5-chloro 2,4-dimethoxyphenyl)-3-(5-cyanopyrazin...)
Show SMILES COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Show InChI InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
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PC cid
PC sid
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PDB
Article
PubMed
10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14717
PNG
(1-(5-chloro 2,4-dimethoxyphenyl)-3-(5-cyanopyrazin...)
Show SMILES COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Show InChI InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 7n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)