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PDB code 4AA7

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bifunctional protein (GlmU)

  (230/230 = 100%)
(Escherichia coli)
BDBM50075378
PNG
(CHEMBL3414896)
Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N1[C@H](C)Cc2ccccc12
Show InChI InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 2.00E+3n/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
3D
3D Structure (crystal)
Bifunctional protein (GlmU)

  (230/230 = 100%)
(Escherichia coli)
BDBM50075378
PNG
(CHEMBL3414896)
Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N1[C@H](C)Cc2ccccc12
Show InChI InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 2.00E+3n/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
3D
3D Structure (crystal)
Bifunctional protein (GlmU)

  (230/230 = 100%)
(Escherichia coli)
BDBM50365062
PNG
(CHEMBL1951072 | Sulfonamide, 1)
Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N1C(C)Cc2ccccc12
Show InChI InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 2.10E+3n/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)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output