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BDBM50420475 CHEMBL2089396

SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1

InChI Key: InChIKey=YRNGWIRXJKRYIH-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50420475   
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
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50420475
PNG
(CHEMBL2089396)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)26-14-12-18(13-15-26)16-24-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,28)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 210n/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
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50420475
PNG
(CHEMBL2089396)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)26-14-12-18(13-15-26)16-24-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,28)(H,25,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TG1 by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50420475
PNG
(CHEMBL2089396)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)26-14-12-18(13-15-26)16-24-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,28)(H,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human F13a by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
More data for this
Ligand-Target Pair
Transglutaminase-3 (TG3)


(Homo sapiens (Human))
BDBM50420475
PNG
(CHEMBL2089396)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)26-14-12-18(13-15-26)16-24-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,28)(H,25,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>8.00E+4n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human TG3 by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
More data for this
Ligand-Target Pair