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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM15248'   
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))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
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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...


J Med Chem 50: 1514-27 (2007)


Article DOI: 10.1021/jm061247v
BindingDB Entry DOI: 10.7270/Q2P55KQW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM15248
PNG
(7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricy...)
Show SMILES Clc1ccc2OCCCCCOc3nc(NC(=O)Nc2c1)cnc3C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
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PC sid
UniChem
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n/an/a 11n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 enzyme by radiometric assay


Bioorg Med Chem Lett 17: 6499-504 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.088
BindingDB Entry DOI: 10.7270/Q2RB74BP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)