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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 = 'BDBM50401626'   
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))
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H22N8O2/c1-27-5-4-14(12-27)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-3)15(9-23-18)13-8-24-28(2)11-13/h6,8-11,14H,4-5,12H2,1-3H3,(H,23,25,26)/t14-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H22N8O2/c1-27-5-4-14(12-27)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-3)15(9-23-18)13-8-24-28(2)11-13/h6,8-11,14H,4-5,12H2,1-3H3,(H,23,25,26)/t14-/m1/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 56n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair