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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Enterobactin synthetase component E' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
Enterobactin synthetase component E


(Escherichia coli (strain K12))
BDBM50186354
PNG
(2,3-dihydroxybenzohydroxamoyl adenylate)
Show SMILES O[C@@H]1[C@@H](COP([O-])(=O)ONC(=O)c2cccc(O)c2O)O[C@H]([C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C17H18N5O10P/c23-10-3-1-2-8(12(10)24)16(27)21-32-33(28,29)30-5-11-13(25)14(26)17(31-11)22-7-20-9-4-18-6-19-15(9)22/h1-4,6-7,11,13-14,17,23-26H,5H2,(H,21,27)(H,28,29)/p-1/t11-,13-,14-,17-/m1/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
4.5n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Binding affinity to EntE corrected to substrate competition


Citation and Details
More data for this
Ligand-Target Pair
Enterobactin synthetase component E


(Escherichia coli (strain K12))
BDBM50186354
PNG
(2,3-dihydroxybenzohydroxamoyl adenylate)
Show SMILES O[C@@H]1[C@@H](COP([O-])(=O)ONC(=O)c2cccc(O)c2O)O[C@H]([C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C17H18N5O10P/c23-10-3-1-2-8(12(10)24)16(27)21-32-33(28,29)30-5-11-13(25)14(26)17(31-11)22-7-20-9-4-18-6-19-15(9)22/h1-4,6-7,11,13-14,17,23-26H,5H2,(H,21,27)(H,28,29)/p-1/t11-,13-,14-,17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
9n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Binding affinity to EntE


Citation and Details
More data for this
Ligand-Target Pair
Enterobactin synthetase component E


(Escherichia coli (strain K12))
BDBM50410982
PNG
(CHEMBL1161846)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)ONC(=O)c2ccccc2O)O[C@H]([C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C17H18N5O9P/c23-11-4-2-1-3-9(11)16(26)21-31-32(27,28)29-6-12-13(24)14(25)17(30-12)22-8-20-10-5-18-7-19-15(10)22/h1-5,7-8,12-14,17,23-25H,6H2,(H,21,26)(H,27,28)/t12-,13-,14-,17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
37n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Binding affinity to EntE


Citation and Details
More data for this
Ligand-Target Pair
Enterobactin synthetase component E


(Escherichia coli (strain K12))
BDBM50410983
PNG
(CHEMBL1161847)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)ONC(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C17H18N5O8P/c23-13-12(7-28-31(26,27)30-21-16(25)10-4-2-1-3-5-10)29-17(14(13)24)22-9-20-11-6-18-8-19-15(11)22/h1-6,8-9,12-14,17,23-24H,7H2,(H,21,25)(H,26,27)/t12-,13-,14-,17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.30E+4n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Binding affinity to EntE


Citation and Details
More data for this
Ligand-Target Pair