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BDBM50400625 CHEMBL2203469

SMILES: Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=KYVYJVRZPFRADU-QHCPKHFHSA-N

Data: 1 KI  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 6 hits for monomerid = 50400625   
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))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
1.74E+4n/an/an/an/an/an/an/an/a



University of Ottawa

Curated by ChEMBL




J Med Chem 60: 7910-7927 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01070
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
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n/an/a 6.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 13a


ACS Med Chem Lett 3: 1024-1028 (2012)


Article DOI: 10.1021/ml300241m
BindingDB Entry DOI: 10.7270/Q2TB1823
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of transglutaminase 1


ACS Med Chem Lett 3: 1024-1028 (2012)


Article DOI: 10.1021/ml300241m
BindingDB Entry DOI: 10.7270/Q2TB1823
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Irreversible inhibition of transglutaminase 2


ACS Med Chem Lett 3: 1024-1028 (2012)


Article DOI: 10.1021/ml300241m
BindingDB Entry DOI: 10.7270/Q2TB1823
More data for this
Ligand-Target Pair
Transglutaminase-6 (TG6)


(Homo sapiens (Human))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
n/an/a 6.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of transglutaminase 6


ACS Med Chem Lett 3: 1024-1028 (2012)


Article DOI: 10.1021/ml300241m
BindingDB Entry DOI: 10.7270/Q2TB1823
More data for this
Ligand-Target Pair
Transglutaminase-3 (TG3)


(Homo sapiens (Human))
BDBM50400625
PNG
(CHEMBL2203469)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>8.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of transglutaminase 3


ACS Med Chem Lett 3: 1024-1028 (2012)


Article DOI: 10.1021/ml300241m
BindingDB Entry DOI: 10.7270/Q2TB1823
More data for this
Ligand-Target Pair