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BDBM50420465 CHEMBL2086508

SMILES: Fc1cc(F)cc(COC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(NC(=O)C=C)cc2)c1

InChI Key: InChIKey=IDVFAXVNLAAPBC-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50420465   
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))
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
UniProtKB/TrEMBL

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

Similars

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)

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
UniProtKB/TrEMBL

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

Similars

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)

More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens)
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

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 500n/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))
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

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))
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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.80E+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