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BDBM50420510 CHEMBL2086515

SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1cccc(Oc2ccccc2)c1

InChI Key: InChIKey=VRDFMCKVXUFVQZ-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 = 50420510   
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))
BDBM50420510
PNG
(CHEMBL2086515)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 54n/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
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50420510
PNG
(CHEMBL2086515)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 670n/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
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Transglutaminase-3 (TG3)


(Homo sapiens (Human))
BDBM50420510
PNG
(CHEMBL2086515)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
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
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50420510
PNG
(CHEMBL2086515)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4n/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
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair