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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Porphobilinogen synthase' and Ligand = 'BDBM50017187'   
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))
BDBM50017187
PNG
(CHEMBL3287363)
Show SMILES OC(=O)c1ccc2n(Cc3ccc(cc3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-6-3-14(4-7-16)13-29-18-8-5-15(22(31)32)12-17(18)28-20(29)9-10-27-21(30)19-2-1-11-33-19/h1-8,11-12H,9-10,13H2,(H,27,30)(H,31,32)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.37E+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


(Escherichia coli)
BDBM50017187
PNG
(CHEMBL3287363)
Show SMILES OC(=O)c1ccc2n(Cc3ccc(cc3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-6-3-14(4-7-16)13-29-18-8-5-15(22(31)32)12-17(18)28-20(29)9-10-27-21(30)19-2-1-11-33-19/h1-8,11-12H,9-10,13H2,(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 3.90E+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