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BDBM50401616 CHEMBL2203841

SMILES: CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1

InChI Key: InChIKey=AQNABTLMNVINSV-CQSZACIVSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50401616   
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))
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m1/s1
PDB
MMDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.40n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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))
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/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