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BDBM92472 Sulfonamide, 3

SMILES: COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1

InChI Key: InChIKey=LOWPPNMRMWEKTJ-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 92472   
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)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 18n/an/an/an/a7.35n/a



AstraZeneca



Assay Description
Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.


J Biol Chem 286: 40734-42 (2011)


Article DOI: 10.1074/jbc.M111.274068
BindingDB Entry DOI: 10.7270/Q2BP01DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional protein (GlmU)


(Haemophilus influenzae)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 400n/an/an/an/a7.35n/a



AstraZeneca



Assay Description
Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.


J Biol Chem 286: 40734-42 (2011)


Article DOI: 10.1074/jbc.M111.274068
BindingDB Entry DOI: 10.7270/Q2BP01DD
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 20n/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)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional protein (GlmU)


(Staphylococcus aureus)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/a7.35n/a



AstraZeneca



Assay Description
Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.


J Biol Chem 286: 40734-42 (2011)


Article DOI: 10.1074/jbc.M111.274068
BindingDB Entry DOI: 10.7270/Q2BP01DD
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 20n/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)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional protein (GlmU)


(Streptococcus pneumoniae)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.00E+4n/an/an/an/a7.35n/a



AstraZeneca



Assay Description
Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.


J Biol Chem 286: 40734-42 (2011)


Article DOI: 10.1074/jbc.M111.274068
BindingDB Entry DOI: 10.7270/Q2BP01DD
More data for this
Ligand-Target Pair