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BDBM50392906 CHEMBL2152204

SMILES: COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1

InChI Key: InChIKey=NAKBZGQGRIHKEQ-UHFFFAOYSA-N

Data: 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 5 hits for monomerid = 50392906   
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))
BDBM50392906
PNG
(CHEMBL2152204)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)22-10-6-19(7-11-22)24(29)25-15-12-18-4-8-21(32-2)9-5-18/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human TGM2


ACS Med Chem Lett 3: 731-735 (2012)


Article DOI: 10.1021/ml3001352
BindingDB Entry DOI: 10.7270/Q2Q241B7
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM50392906
PNG
(CHEMBL2152204)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)22-10-6-19(7-11-22)24(29)25-15-12-18-4-8-21(32-2)9-5-18/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human TGM1


ACS Med Chem Lett 3: 731-735 (2012)


Article DOI: 10.1021/ml3001352
BindingDB Entry DOI: 10.7270/Q2Q241B7
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2


(Mus musculus)
BDBM50392906
PNG
(CHEMBL2152204)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)22-10-6-19(7-11-22)24(29)25-15-12-18-4-8-21(32-2)9-5-18/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse TGM2


ACS Med Chem Lett 3: 731-735 (2012)


Article DOI: 10.1021/ml3001352
BindingDB Entry DOI: 10.7270/Q2Q241B7
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50392906
PNG
(CHEMBL2152204)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)22-10-6-19(7-11-22)24(29)25-15-12-18-4-8-21(32-2)9-5-18/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human factor-13A


ACS Med Chem Lett 3: 731-735 (2012)


Article DOI: 10.1021/ml3001352
BindingDB Entry DOI: 10.7270/Q2Q241B7
More data for this
Ligand-Target Pair
Transglutaminase-6 (TG6)


(Homo sapiens (Human))
BDBM50392906
PNG
(CHEMBL2152204)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)22-10-6-19(7-11-22)24(29)25-15-12-18-4-8-21(32-2)9-5-18/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human TGM6


ACS Med Chem Lett 3: 731-735 (2012)


Article DOI: 10.1021/ml3001352
BindingDB Entry DOI: 10.7270/Q2Q241B7
More data for this
Ligand-Target Pair