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PubMed code 27479743

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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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PC cid
PC sid
PDB
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PDB
Article
PubMed
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 B 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 5n/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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197159
PNG
(3-((2-chlorophenyl)thio)-4-hydroxy-6-phenyl-6-(thi...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)NC(C1)(c1ccsc1)c1ccccc1 |w:14.17,14.23,c:1|
Show InChI InChI=1S/C21H16ClNO2S2/c22-16-8-4-5-9-18(16)27-19-17(24)12-21(23-20(19)25,15-10-11-26-13-15)14-6-2-1-3-7-14/h1-11,13,24H,12H2,(H,23,25)
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n/an/a 120n/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
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM197159
PNG
(3-((2-chlorophenyl)thio)-4-hydroxy-6-phenyl-6-(thi...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)NC(C1)(c1ccsc1)c1ccccc1 |w:14.17,14.23,c:1|
Show InChI InChI=1S/C21H16ClNO2S2/c22-16-8-4-5-9-18(16)27-19-17(24)12-21(23-20(19)25,15-10-11-26-13-15)14-6-2-1-3-7-14/h1-11,13,24H,12H2,(H,23,25)
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n/an/a 740n/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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl |c:1|
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
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n/an/a 870n/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))
BDBM50052248
PNG
(5-hydroxy-4-((2-nitrophenyl)thio)-1,6-dihydro-[1,1...)
Show SMILES OC1=C(Sc2ccccc2[N+]([O-])=O)C(=O)CC(C1)c1ccccc1 |c:1|
Show InChI InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,20H,10-11H2
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n/an/a 1.70E+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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM197158
PNG
(3-((2-chlorophenyl)thio)-4-hydroxy-6-phenyl-5,6-di...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)NC(C1)c1ccccc1 |w:14.17,c:1|
Show InChI InChI=1S/C17H14ClNO2S/c18-12-8-4-5-9-15(12)22-16-14(20)10-13(19-17(16)21)11-6-2-1-3-7-11/h1-9,13,20H,10H2,(H,19,21)
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n/an/a 4.00E+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
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl |c:1|
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
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n/an/a 4.40E+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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50040030
PNG
(4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1ccccc1 |c:1|
Show InChI InChI=1S/C18H15ClO2S/c19-14-8-4-5-9-17(14)22-18-15(20)10-13(11-16(18)21)12-6-2-1-3-7-12/h1-9,13,20H,10-11H2
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n/an/a 4.60E+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
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM50052248
PNG
(5-hydroxy-4-((2-nitrophenyl)thio)-1,6-dihydro-[1,1...)
Show SMILES OC1=C(Sc2ccccc2[N+]([O-])=O)C(=O)CC(C1)c1ccccc1 |c:1|
Show InChI InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,20H,10-11H2
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n/an/a 1.20E+4n/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
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM197158
PNG
(3-((2-chlorophenyl)thio)-4-hydroxy-6-phenyl-5,6-di...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)NC(C1)c1ccccc1 |w:14.17,c:1|
Show InChI InChI=1S/C17H14ClNO2S/c18-12-8-4-5-9-15(12)22-16-14(20)10-13(19-17(16)21)11-6-2-1-3-7-11/h1-9,13,20H,10H2,(H,19,21)
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n/an/a 1.80E+4n/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
L-lactate dehydrogenase B chain


(Homo sapiens (Human))
BDBM50040030
PNG
(4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1ccccc1 |c:1|
Show InChI InChI=1S/C18H15ClO2S/c19-14-8-4-5-9-17(14)22-18-15(20)10-13(11-16(18)21)12-6-2-1-3-7-12/h1-9,13,20H,10-11H2
PDB
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n/an/a 1.90E+4n/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
* indicates data uncertainty>20%