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BDBM50420519 CHEMBL2086519

SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OC1CCCC1

InChI Key: InChIKey=PXHUPSZLKUMVDF-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50420519   
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
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50420519
PNG
(CHEMBL2086519)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OC1CCCC1
Show InChI InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+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
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50420519
PNG
(CHEMBL2086519)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OC1CCCC1
Show InChI InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
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 44n/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)
BDBM50420519
PNG
(CHEMBL2086519)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OC1CCCC1
Show InChI InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
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 240n/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))
BDBM50420519
PNG
(CHEMBL2086519)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OC1CCCC1
Show InChI InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
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