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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM91964'   
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))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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6.30n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 4.40n/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 4.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 6n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)