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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM50384649'   
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))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/a 75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/a<100n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to CHK1 by affinity-selection-mass spectrophotometry assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/an/a 1.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)