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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Delta-aminolevulinic acid dehydratase' and Ligand = 'BDBM50441099'   
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
Delta-aminolevulinic acid dehydratase


(Wolbachia sp. subsp. Brugia malayi (strain TRS))
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.11E+4n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged Wolbachia PBGS using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair
Delta-aminolevulinic acid dehydratase


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90E+4n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair
Delta-aminolevulinic acid dehydratase


(Drosophila melanogaster)
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.11E+6n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant PBGS using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair
Delta-aminolevulinic acid dehydratase


(Yersinia enterocolitica W22703)
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.60E+4n/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Stimulation of Yersinia enterocolitica recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair
Delta-aminolevulinic acid dehydratase


(Vibrio cholerae serotype O1 (strain M66-2))
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.82E+5n/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Stimulation of Vibrio cholerae recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair
Delta-aminolevulinic acid dehydratase


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.90E+4n/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Stimulation of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate


J Med Chem 57: 2498-510 (2014)


Article DOI: 10.1021/jm401785n
BindingDB Entry DOI: 10.7270/Q2QZ2CJ8
More data for this
Ligand-Target Pair