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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 = 'BDBM91946'   
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))
BDBM91946
PNG
(Chk1_78)
Show SMILES COc1cc(ccc1O)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-6.97,-13.41,;-6.04,-12.19,;-6.64,-10.77,;-5.71,-9.54,;-6.31,-8.12,;-7.84,-7.93,;-8.77,-9.16,;-8.17,-10.58,;-9.1,-11.8,;-5.38,-6.89,;-5.98,-5.47,;-5.05,-4.25,;-3.52,-4.44,;-2.92,-5.86,;-3.85,-7.08,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Show InChI InChI=1S/C30H31N3O3/c1-36-28-16-21(7-13-27(28)35)19-3-5-20(6-4-19)29-26-15-22-14-18(2-12-25(22)30(26)33-32-29)17-31-23-8-10-24(34)11-9-23/h2-7,12-14,16,23-24,31,34-35H,8-11,15,17H2,1H3,(H,32,33)
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63n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91946
PNG
(Chk1_78)
Show SMILES COc1cc(ccc1O)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-6.97,-13.41,;-6.04,-12.19,;-6.64,-10.77,;-5.71,-9.54,;-6.31,-8.12,;-7.84,-7.93,;-8.77,-9.16,;-8.17,-10.58,;-9.1,-11.8,;-5.38,-6.89,;-5.98,-5.47,;-5.05,-4.25,;-3.52,-4.44,;-2.92,-5.86,;-3.85,-7.08,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Show InChI InChI=1S/C30H31N3O3/c1-36-28-16-21(7-13-27(28)35)19-3-5-20(6-4-19)29-26-15-22-14-18(2-12-25(22)30(26)33-32-29)17-31-23-8-10-24(34)11-9-23/h2-7,12-14,16,23-24,31,34-35H,8-11,15,17H2,1H3,(H,32,33)
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63n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91946
PNG
(Chk1_78)
Show SMILES COc1cc(ccc1O)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-6.97,-13.41,;-6.04,-12.19,;-6.64,-10.77,;-5.71,-9.54,;-6.31,-8.12,;-7.84,-7.93,;-8.77,-9.16,;-8.17,-10.58,;-9.1,-11.8,;-5.38,-6.89,;-5.98,-5.47,;-5.05,-4.25,;-3.52,-4.44,;-2.92,-5.86,;-3.85,-7.08,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Show InChI InChI=1S/C30H31N3O3/c1-36-28-16-21(7-13-27(28)35)19-3-5-20(6-4-19)29-26-15-22-14-18(2-12-25(22)30(26)33-32-29)17-31-23-8-10-24(34)11-9-23/h2-7,12-14,16,23-24,31,34-35H,8-11,15,17H2,1H3,(H,32,33)
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n/an/a 59n/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