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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'L-lactate dehydrogenase A chain' and Ligand = 'BDBM197160'   
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))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay


ACS Med Chem Lett 7: 896-901 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00190
BindingDB Entry DOI: 10.7270/Q2V40ZP9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech



Assay Description
LDHA, LDHB, LDHC, MDH1 and MDH2 enzymatic assays have been described in detail previously [Dragovich, P.S. et al, Bioorg. Med. Chem. Lett. 24:3764-37...


Nat Chem Biol 12: 779-86 (2016)


Article DOI: 10.1038/nchembio.2143
BindingDB Entry DOI: 10.7270/Q2W95800
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human LDHA using sodium pyruvate as substrate in presence of NAPDH


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 424n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 424n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin ba...


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 670n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production


ACS Med Chem Lett 7: 896-901 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00190
BindingDB Entry DOI: 10.7270/Q2V40ZP9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 877n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughpu...


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/a 1.44E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fl...


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/an/an/a 7.20n/an/an/an/a



Capital Medical University

Curated by ChEMBL


Assay Description
Inhibition of human LDH5 using pyruvate as substrate after 10 mins


Bioorg Med Chem Lett 28: 2229-2233 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.052
BindingDB Entry DOI: 10.7270/Q21V5HGX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/an/an/a 1.26E+3n/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift a...


J Med Chem 60: 9184-9204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00941
BindingDB Entry DOI: 10.7270/Q2DJ5J28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197160
PNG
(GNE-140 (6))
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c1ccsc1)c1ccc(cc1)N1CCOCC1 |r,c:1|
Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
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n/an/an/an/a 8.90n/an/an/an/a



Hubei University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as sub...


Eur J Med Chem 177: 105-115 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.033
BindingDB Entry DOI: 10.7270/Q2HX1H3H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)