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SMILES: CC(C)CN(C)c1cc(ccc1NC(=O)C=C)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1

InChI Key: InChIKey=CSMJWKNGNLAKHN-UHFFFAOYSA-N

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 = 50420499   
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


(Homo sapiens (Human))		BDBM50420499
PNG
(CHEMBL2086501)
Show SMILES CC(C)CN(C)c1cc(ccc1NC(=O)C=C)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N4O5S/c1-5-25(31)27-23-12-11-22(17-24(23)28(4)18-20(2)3)36(33,34)30-15-13-29(14-16-30)26(32)35-19-21-9-7-6-8-10-21/h5-12,17,20H,1,13-16,18-19H2,2-4H3,(H,27,31)
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KEGG

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n/an/a 7.60E+4n/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 A chain


(Homo sapiens (Human))		BDBM50420499
PNG
(CHEMBL2086501)
Show SMILES CC(C)CN(C)c1cc(ccc1NC(=O)C=C)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N4O5S/c1-5-25(31)27-23-12-11-22(17-24(23)28(4)18-20(2)3)36(33,34)30-15-13-29(14-16-30)26(32)35-19-21-9-7-6-8-10-21/h5-12,17,20H,1,13-16,18-19H2,2-4H3,(H,27,31)
PDB
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Reactome pathway
KEGG

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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 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
Protein-glutamine gamma-glutamyltransferase E


(Homo sapiens (Human))		BDBM50420499
PNG
(CHEMBL2086501)
Show SMILES CC(C)CN(C)c1cc(ccc1NC(=O)C=C)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N4O5S/c1-5-25(31)27-23-12-11-22(17-24(23)28(4)18-20(2)3)36(33,34)30-15-13-29(14-16-30)26(32)35-19-21-9-7-6-8-10-21/h5-12,17,20H,1,13-16,18-19H2,2-4H3,(H,27,31)
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antibodypedia
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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
Protein-glutamine gamma-glutamyltransferase K


(Homo sapiens (Human))		BDBM50420499
PNG
(CHEMBL2086501)
Show SMILES CC(C)CN(C)c1cc(ccc1NC(=O)C=C)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N4O5S/c1-5-25(31)27-23-12-11-22(17-24(23)28(4)18-20(2)3)36(33,34)30-15-13-29(14-16-30)26(32)35-19-21-9-7-6-8-10-21/h5-12,17,20H,1,13-16,18-19H2,2-4H3,(H,27,31)
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.40E+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