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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Protein-glutamine gamma-glutamyltransferase 2 (TG2)' and Ligand = 'BDBM50420465'   
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
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50420465
PNG
(CHEMBL2086508)
Show SMILES Fc1cc(F)cc(COC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(NC(=O)C=C)cc2)c1
Show InChI InChI=1S/C21H21F2N3O5S/c1-2-20(27)24-18-3-5-19(6-4-18)32(29,30)26-9-7-25(8-10-26)21(28)31-14-15-11-16(22)13-17(23)12-15/h2-6,11-13H,1,7-10,14H2,(H,24,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TG2 by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50420465
PNG
(CHEMBL2086508)
Show SMILES Fc1cc(F)cc(COC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(NC(=O)C=C)cc2)c1
Show InChI InChI=1S/C21H21F2N3O5S/c1-2-20(27)24-18-3-5-19(6-4-18)32(29,30)26-9-7-25(8-10-26)21(28)31-14-15-11-16(22)13-17(23)12-15/h2-6,11-13H,1,7-10,14H2,(H,24,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human TG2 in HEK cells by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair