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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Porphobilinogen synthase' 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
Porphobilinogen synthase


(Homo sapiens (Human))
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)
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n/an/a 7.39E+5n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human 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
Porphobilinogen synthase


(Homo sapiens (Human))
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)
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PubMed
n/an/a 7.40E+5n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Escherichia coli)
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)
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KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.00E+4n/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Stimulation of Escherichia coli 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