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PDB code 2WTI

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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 Chk2

  (322/322 = 100%)
(Homo sapiens (Human))
BDBM50309182
PNG
(4-(2-Amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1scc2OCCOc12
Show InChI InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
n/an/a 92n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase CHK2

  (322/322 = 100%)
(Homo sapiens (Human))
BDBM50309182
PNG
(4-(2-Amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1scc2OCCOc12
Show InChI InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
n/an/an/an/a 5.00E+3n/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells assessed as blockade of etoposide-induced DNA damage-activated enzyme phosphorylation by Western bloting


Bioorg Med Chem 18: 707-18 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output