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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM17054'   
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))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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Article
PubMed
5.60 -49.0n/an/an/an/an/a7.437



GlaxoSmithKline



Assay Description
In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)