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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 463.5
BDBM50461631

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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


(Homo sapiens (Human))
BDBM50461631
PNG
(CHEMBL4225490)
Show SMILES C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(CC1)c1ccccn1 |r|
Show InChI InChI=1S/C26H33N5O3/c1-2-24(32)28-15-8-6-12-22(29-25(33)20-21-10-4-3-5-11-21)26(34)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,33)/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
8.42E+3n/an/an/an/an/an/an/an/a



Helmholtz-Zentrum Dresden-Rossendorf

Curated by ChEMBL


Assay Description
Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay


J Med Chem 61: 4528-4560 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00286
BindingDB Entry DOI: 10.7270/Q2W66PC7
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2


(Homo sapiens (Human))
BDBM50461631
PNG
(CHEMBL4225490)
Show SMILES C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(CC1)c1ccccn1 |r|
Show InChI InChI=1S/C26H33N5O3/c1-2-24(32)28-15-8-6-12-22(29-25(33)20-21-10-4-3-5-11-21)26(34)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,33)/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Helmholtz-Zentrum Dresden-Rossendorf

Curated by ChEMBL


Assay Description
Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 9...


J Med Chem 61: 4528-4560 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00286
BindingDB Entry DOI: 10.7270/Q2W66PC7
More data for this
Ligand-Target Pair