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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 = 'BDBM91847'   
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))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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6n/an/an/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))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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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))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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n/an/a 5n/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)