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Compile Data Set for Download or QSAR

Found 6 hits of ki for UniProtKB: P0AEK4   
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
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190661
PNG
(PT166)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
81.9n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190652
PNG
(LOX inhibitor, 13 | PT171)
Show SMILES CCCCCCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C23H24ClN3O2/c1-17(28)26-11-13-27(14-12-26)21-7-5-20(6-8-21)25-16-22-9-10-23(29-22)18-3-2-4-19(24)15-18/h2-10,15,25H,11-14,16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
95.7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM190654
PNG
(PT173)
Show SMILES CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
PDB
UniChem
Article
PubMed
203n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
PDB
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CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
7.05E+3n/an/an/an/an/an/an/an/a



Huazhong Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MG1655 enoyl-ACP reductase overexpressed in Escherichia coli M15 assessed as oxidation of NADH to NAD+ after 5 mins


Bioorg Med Chem Lett 20: 56-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.042
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Huazhong Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MG1655 enoyl-ACP reductase overexpressed in Escherichia coli M15 assessed as oxidation of NADH to NAD+ after 5 mins


Bioorg Med Chem Lett 20: 56-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.042
More data for this
Ligand-Target Pair