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BDBM50401629 CHEMBL2203839

SMILES: CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1

InChI Key: InChIKey=ZXMJRDCWSMWYNC-CYBMUJFWSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50401629   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 210n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<1n/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