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BDBM50420506 CHEMBL2086510

SMILES: FC(F)(F)c1ccccc1COC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1

InChI Key: InChIKey=NSUSTSLQHFZJBZ-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 = 50420506   
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))
BDBM50420506
PNG
(CHEMBL2086510)
Show SMILES FC(F)(F)c1ccccc1COC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/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)

More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens)
BDBM50420506
PNG
(CHEMBL2086510)
Show SMILES FC(F)(F)c1ccccc1COC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 340n/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)

More data for this
Ligand-Target Pair
Transglutaminase-3 (TG3)


(Homo sapiens (Human))
BDBM50420506
PNG
(CHEMBL2086510)
Show SMILES FC(F)(F)c1ccccc1COC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50420506
PNG
(CHEMBL2086510)
Show SMILES FC(F)(F)c1ccccc1COC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.30E+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)

More data for this
Ligand-Target Pair