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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Mandelate racemase (MR)' and Ligand = 'BDBM50170970'   
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
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.41E+6n/an/an/an/an/an/a7.5n/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 7.5 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.060
BindingDB Entry DOI: 10.7270/Q2DB82MQ
More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
5.91E+6n/an/an/an/an/an/a6.3n/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 6.3 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.060
BindingDB Entry DOI: 10.7270/Q2DB82MQ
More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
6.93E+6n/an/an/an/an/an/a8.7n/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 8.7 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.060
BindingDB Entry DOI: 10.7270/Q2DB82MQ
More data for this
Ligand-Target Pair