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BDBM86125 LDHA Inhibitor, 21

SMILES: COc1ccc(CC(C(O)=O)C(O)=O)cc1OC

InChI Key: InChIKey=NQKOQSKMBSAXTD-UHFFFAOYSA-N

Data: 1 IC50  2 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 86125   
Target
(Institution)
LigandTarget
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
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
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PubMed
n/an/an/a 2.80E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
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PubMed
n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/an/a 1.00E+6n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)