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SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[CH-][N+]#N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=UONWOFLMKIUIRZ-XLIKFSOKSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50420520   
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 E


(Homo sapiens (Human))
BDBM50420520
PNG
(CHEMBL2089385)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[CH-][N+]#N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C33H46N8O7/c1-20(2)17-26(33(48)41-16-8-12-28(41)32(47)38-25(29(34)44)18-22-9-5-4-6-10-22)39-30(45)24(14-13-23(43)19-36-35)37-31(46)27-11-7-15-40(27)21(3)42/h4-6,9-10,19-20,24-28H,7-8,11-18H2,1-3H3,(H2,34,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25-,26-,27-,28-/m0/s1
PDB

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PC cid
PC sid
UniChem

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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
Protein-glutamine gamma-glutamyltransferase K


(Homo sapiens (Human))
BDBM50420520
PNG
(CHEMBL2089385)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[CH-][N+]#N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C33H46N8O7/c1-20(2)17-26(33(48)41-16-8-12-28(41)32(47)38-25(29(34)44)18-22-9-5-4-6-10-22)39-30(45)24(14-13-23(43)19-36-35)37-31(46)27-11-7-15-40(27)21(3)42/h4-6,9-10,19-20,24-28H,7-8,11-18H2,1-3H3,(H2,34,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25-,26-,27-,28-/m0/s1
PDB

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antibodypedia
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PC sid
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Article
PubMed
n/an/a 4.50E+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
Protein-glutamine gamma-glutamyltransferase 2


(Homo sapiens (Human))
BDBM50420520
PNG
(CHEMBL2089385)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[CH-][N+]#N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C33H46N8O7/c1-20(2)17-26(33(48)41-16-8-12-28(41)32(47)38-25(29(34)44)18-22-9-5-4-6-10-22)39-30(45)24(14-13-23(43)19-36-35)37-31(46)27-11-7-15-40(27)21(3)42/h4-6,9-10,19-20,24-28H,7-8,11-18H2,1-3H3,(H2,34,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25-,26-,27-,28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 200n/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))
BDBM50420520
PNG
(CHEMBL2089385)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[CH-][N+]#N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C33H46N8O7/c1-20(2)17-26(33(48)41-16-8-12-28(41)32(47)38-25(29(34)44)18-22-9-5-4-6-10-22)39-30(45)24(14-13-23(43)19-36-35)37-31(46)27-11-7-15-40(27)21(3)42/h4-6,9-10,19-20,24-28H,7-8,11-18H2,1-3H3,(H2,34,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25-,26-,27-,28-/m0/s1
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>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