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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'L-lactate dehydrogenase A chain' and Ligand = 'BDBM50103569'   
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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50103569
PNG
(CHEMBL3335795)
Show SMILES COC(=O)c1cc2c(cc(cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F3NO8/c1-33-21(32)16-9-13-14(23(24,25)26)7-12(11-5-3-2-4-6-11)8-15(13)27(16)35-22-20(31)19(30)18(29)17(10-28)34-22/h2-9,17-20,22,28-31H,10H2,1H3/t17-,18-,19+,20-,22+/m1/s1
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Article
PubMed
3.78E+4n/an/an/an/an/an/an/an/a



National Cancer Institute-CRO

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH5 incubated for 15 mins in presence of NADH by fluorescence analysis


J Med Chem 59: 487-96 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00168
BindingDB Entry DOI: 10.7270/Q2B27X41
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50103569
PNG
(CHEMBL3335795)
Show SMILES COC(=O)c1cc2c(cc(cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F3NO8/c1-33-21(32)16-9-13-14(23(24,25)26)7-12(11-5-3-2-4-6-11)8-15(13)27(16)35-22-20(31)19(30)18(29)17(10-28)34-22/h2-9,17-20,22,28-31H,10H2,1H3/t17-,18-,19+,20-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3.78E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair