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BDBM50365095 CHEMBL1951184

SMILES: COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(COC(=O)CCC(O)=O)CC1

InChI Key: InChIKey=PRDHHOYRFMTLDT-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50365095   
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
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50365095
PNG
(CHEMBL1951184)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(COC(=O)CCC(O)=O)CC1
Show InChI InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 250n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)

More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Streptococcus pneumoniae)
BDBM50365095
PNG
(CHEMBL1951184)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(COC(=O)CCC(O)=O)CC1
Show InChI InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's meth...


Bioorg Med Chem Lett 22: 1510-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50365095
PNG
(CHEMBL1951184)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(COC(=O)CCC(O)=O)CC1
Show InChI InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 250n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)

More data for this
Ligand-Target Pair