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BDBM50285363 CHEMBL4175931

SMILES: OC(=O)CCc1nc2sc3CCCc3c2c(=O)[nH]1

InChI Key: InChIKey=XKPJAYXICQQVTD-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 2 PDB IDs match this monomer.

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 = 50285363   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Exoenzyme S


(Pseudomonas aeruginosa)
BDBM50285363
PNG
(CHEMBL4175931)
Show SMILES OC(=O)CCc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6.92E+3n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by eps...


Eur J Med Chem 143: 568-576 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.036
BindingDB Entry DOI: 10.7270/Q2RB7747
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Exoenzyme S


(Pseudomonas aeruginosa)
BDBM50285363
PNG
(CHEMBL4175931)
Show SMILES OC(=O)CCc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.75E+4n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as subs...


Eur J Med Chem 143: 568-576 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.036
BindingDB Entry DOI: 10.7270/Q2RB7747
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Exoenzyme S


(Pseudomonas aeruginosa)
BDBM50285363
PNG
(CHEMBL4175931)
Show SMILES OC(=O)CCc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6.93E+3n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by eps...


Eur J Med Chem 143: 568-576 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.036
BindingDB Entry DOI: 10.7270/Q2RB7747
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Exoenzyme S


(Pseudomonas aeruginosa)
BDBM50285363
PNG
(CHEMBL4175931)
Show SMILES OC(=O)CCc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as subs...


Eur J Med Chem 143: 568-576 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.036
BindingDB Entry DOI: 10.7270/Q2RB7747
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)