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Compile Data Set for Download or QSAR

Found 72 hits Enz. Inhib. hit(s) with Target = 'Malate dehydrogenase cytoplasmic'   
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
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250223
PNG
(CHEMBL4096306)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2cc(ccc2O)C(=O)OCC#C)cc1
Show InChI InChI=1S/C26H31NO5/c1-7-14-31-24(30)18-8-13-22(28)21(15-18)27-23(29)16-32-20-11-9-19(10-12-20)26(5,6)17-25(2,3)4/h1,8-13,15,28H,14,16-17H2,2-6H3,(H,27,29)
PDB
MMDB

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n/an/a 920n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
PDB
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n/an/a 1.07E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50400094
PNG
(CHEMBL427092)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of MDH1 (unknown origin)


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250235
PNG
(CHEMBL4065526)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C24H31NO5/c1-23(2,3)15-24(4,5)17-8-10-18(11-9-17)30-14-21(27)25-19-13-16(22(28)29-6)7-12-20(19)26/h7-13,26H,14-15H2,1-6H3,(H,25,27)
PDB
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n/an/a 1.14E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250244
PNG
(CHEMBL4091027)
Show SMILES COC(=O)c1cccc(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-25(2,3)18-26(4,5)20-12-14-22(15-13-20)31-16-8-11-23(28)27-21-10-7-9-19(17-21)24(29)30-6/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3,(H,27,28)
PDB
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n/an/a 1.18E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250220
PNG
(CHEMBL4098767)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31)
PDB
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n/an/a 1.31E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250243
PNG
(CHEMBL4074947)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-24(2,3)17-25(4,5)19-12-14-21(15-13-19)31-26(6,7)23(29)27-20-11-9-10-18(16-20)22(28)30-8/h9-16H,17H2,1-8H3,(H,27,29)
PDB
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n/an/a 1.40E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250218
PNG
(CHEMBL4074694)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-8-10-19(11-9-18)31-14-13-22(28)26-20-15-17(23(29)30-6)7-12-21(20)27/h7-12,15,27H,13-14,16H2,1-6H3,(H,26,28)
PDB
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n/an/a 1.54E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250231
PNG
(CHEMBL4068233)
Show SMILES COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-9-11-19(12-10-18)31-15-22(27)26-20-14-17(23(28)30-7)8-13-21(20)29-6/h8-14H,15-16H2,1-7H3,(H,26,27)
PDB
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n/an/a 2.27E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250230
PNG
(CHEMBL4087903)
Show SMILES COC(=O)c1ccc(OCC#C)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C27H33NO5/c1-8-15-32-23-14-9-19(25(30)31-7)16-22(23)28-24(29)17-33-21-12-10-20(11-13-21)27(5,6)18-26(2,3)4/h1,9-14,16H,15,17-18H2,2-7H3,(H,28,29)
PDB
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n/an/a 2.43E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250226
PNG
(CHEMBL4099949)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1
Show InChI InChI=1S/C27H39N3O2/c1-26(2,3)20-27(4,5)21-7-13-24(14-8-21)32-19-25(31)28-22-9-11-23(12-10-22)30-17-15-29(6)16-18-30/h7-14H,15-20H2,1-6H3,(H,28,31)
PDB
MMDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250219
PNG
(CHEMBL4095380)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)C(C)(C)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO5/c1-24(2,3)16-25(4,5)18-10-12-19(13-11-18)32-26(6,7)23(30)27-20-15-17(22(29)31-8)9-14-21(20)28/h9-15,28H,16H2,1-8H3,(H,27,30)
PDB
MMDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250227
PNG
(CHEMBL4073085)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H28F3NO2/c1-21(2,3)15-22(4,5)16-8-12-19(13-9-16)29-14-20(28)27-18-10-6-17(7-11-18)23(24,25)26/h6-13H,14-15H2,1-5H3,(H,27,28)
PDB
MMDB

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n/an/a 3.44E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250245
PNG
(CHEMBL4086789)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1
Show InChI InChI=1S/C28H37F3N2O2/c1-26(2,3)20-27(4,5)22-10-12-24(13-11-22)35-19-25(34)33-16-14-32(15-17-33)18-21-6-8-23(9-7-21)28(29,30)31/h6-13H,14-20H2,1-5H3
PDB
MMDB

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n/an/a 4.74E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM23227
PNG
(Oxamic acid derivative, 5 | [(4-{2-[(5-hydroxy-2-{...)
Show SMILES COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(O)=O)cc4)cc3o2)cc1
Show InChI InChI=1S/C28H24N2O9/c1-37-19-8-4-17(5-9-19)15-29-26(33)24-14-22(32)25-21(31)12-20(13-23(25)39-24)38-11-10-16-2-6-18(7-3-16)30-27(34)28(35)36/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)
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n/an/a 4.88E+3n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250221
PNG
(CHEMBL4080721)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO5/c1-25(2,3)17-26(4,5)19-10-12-20(13-11-19)32-15-7-8-23(29)27-21-16-18(24(30)31-6)9-14-22(21)28/h9-14,16,28H,7-8,15,17H2,1-6H3,(H,27,29)
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n/an/a 5.16E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM23229
PNG
(Oxamic acid derivative, 7 | [(4-{2-[(5-hydroxy-2-{...)
Show SMILES COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(O)=O)c(OC)c4)cc3o2)cc1
Show InChI InChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
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n/an/a 6.31E+3n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250236
PNG
(CHEMBL4105436)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C24H31NO4/c1-23(2,3)16-24(4,5)18-10-12-20(13-11-18)29-15-21(26)25-19-9-7-8-17(14-19)22(27)28-6/h7-14H,15-16H2,1-6H3,(H,25,26)
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n/an/a 6.65E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM23229
PNG
(Oxamic acid derivative, 7 | [(4-{2-[(5-hydroxy-2-{...)
Show SMILES COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(O)=O)c(OC)c4)cc3o2)cc1
Show InChI InChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
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n/an/a 6.78E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal his-tagged MDH-1 (3 to 334) expressed in Escherichia coli using oxaloacetic acid as substrate after ...


Bioorg Med Chem Lett 23: 3186-94 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.001
BindingDB Entry DOI: 10.7270/Q29C6ZTT
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250238
PNG
(CHEMBL4085170)
Show SMILES CCCCCc1ccc(OCC(=O)Nc2cccc(c2)C(=O)OC)cc1
Show InChI InChI=1S/C21H25NO4/c1-3-4-5-7-16-10-12-19(13-11-16)26-15-20(23)22-18-9-6-8-17(14-18)21(24)25-2/h6,8-14H,3-5,7,15H2,1-2H3,(H,22,23)
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n/an/a 6.79E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250248
PNG
(CHEMBL4078740)
Show SMILES CCCCc1ccc(OCC(=O)Nc2cccc(c2)C(=O)OC)cc1
Show InChI InChI=1S/C20H23NO4/c1-3-4-6-15-9-11-18(12-10-15)25-14-19(22)21-17-8-5-7-16(13-17)20(23)24-2/h5,7-13H,3-4,6,14H2,1-2H3,(H,21,22)
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n/an/a 9.58E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50433836
PNG
(CHEMBL2382337)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
Show InChI InChI=1S/C19H14ClN5O4S2/c20-12-3-1-11(2-4-12)17-15(9-21)18(27)25-19(24-17)30-10-16(26)23-13-5-7-14(8-6-13)31(22,28)29/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal his-tagged MDH-1 (3 to 334) expressed in Escherichia coli using oxaloacetic acid as substrate after ...


Bioorg Med Chem Lett 23: 3186-94 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.001
BindingDB Entry DOI: 10.7270/Q29C6ZTT
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM23228
PNG
(Oxamic acid derivative, 6 | [(2-cyano-4-{2-[(5-hyd...)
Show SMILES COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(O)=O)c(c4)C#N)cc3o2)cc1
Show InChI InChI=1S/C29H23N3O9/c1-39-19-5-2-17(3-6-19)15-31-27(35)25-13-23(34)26-22(33)11-20(12-24(26)41-25)40-9-8-16-4-7-21(18(10-16)14-30)32-28(36)29(37)38/h2-7,10-13,33H,8-9,15H2,1H3,(H,31,35)(H,32,36)(H,37,38)
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n/an/a 1.09E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM23231
PNG
(7-{2-[3-cyano-4-(formamidoformic acid)phenyl]ethox...)
Show SMILES OC(=O)C(=O)Nc1ccc(CCOc2cc(O)c3c(c2)oc(cc3=O)C(O)=O)cc1C#N
Show InChI InChI=1S/C21H14N2O9/c22-9-11-5-10(1-2-13(11)23-19(26)21(29)30)3-4-31-12-6-14(24)18-15(25)8-17(20(27)28)32-16(18)7-12/h1-2,5-8,24H,3-4H2,(H,23,26)(H,27,28)(H,29,30)
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n/an/a 1.36E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250217
PNG
(CHEMBL4095604)
Show SMILES COCCOc1ccc(cc1NC(=O)COc1ccc(cc1)C(C)(C)CC(C)(C)C)C(=O)OC
Show InChI InChI=1S/C27H37NO6/c1-26(2,3)18-27(4,5)20-9-11-21(12-10-20)34-17-24(29)28-22-16-19(25(30)32-7)8-13-23(22)33-15-14-31-6/h8-13,16H,14-15,17-18H2,1-7H3,(H,28,29)
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n/an/a 1.84E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM31770
PNG
(Exelderm | SULCONAZOLE | Sulconazole Nitrate | cid...)
Show SMILES Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250222
PNG
(CHEMBL4069043)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1
Show InChI InChI=1/C26H39NO3/c1-23(2,3)16-24(4,5)20-6-8-21(9-7-20)30-15-22(28)27-25-11-18-10-19(12-25)14-26(29,13-18)17-25/h6-9,18-19,29H,10-17H2,1-5H3,(H,27,28)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM50404710
PNG
(CHEMBL434275)
Show SMILES OC(=O)c1cnc2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1O
Show InChI InChI=1S/C23H17NO5/c25-22-19-11-10-18(12-21(19)24-13-20(22)23(26)27)28-14-15-6-8-17(9-7-15)29-16-4-2-1-3-5-16/h1-13H,14H2,(H,24,25)(H,26,27)
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n/an/a 3.09E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit cytoplasmic malate dehydrogenase


J Med Chem 25: 57-63 (1982)


Article DOI: 10.1021/jm00343a011
BindingDB Entry DOI: 10.7270/Q2DR2WQV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 3.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250241
PNG
(CHEMBL4090211)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C16H14N2O6/c1-23-16(20)11-3-2-4-12(9-11)17-15(19)10-24-14-7-5-13(6-8-14)18(21)22/h2-9H,10H2,1H3,(H,17,19)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250250
PNG
(CHEMBL4087563)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C2CCCCC2)c1
Show InChI InChI=1S/C22H25NO4/c1-26-22(25)18-8-5-9-19(14-18)23-21(24)15-27-20-12-10-17(11-13-20)16-6-3-2-4-7-16/h5,8-14,16H,2-4,6-7,15H2,1H3,(H,23,24)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250232
PNG
(CHEMBL4079103)
Show SMILES COC(=O)c1ccc(OCCN2CCCC2)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C32H40N2O5/c1-37-31(36)25-4-9-29(38-13-12-34-10-2-3-11-34)28(17-25)33-30(35)21-39-27-7-5-26(6-8-27)32-18-22-14-23(19-32)16-24(15-22)20-32/h4-9,17,22-24H,2-3,10-16,18-21H2,1H3,(H,33,35)
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Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250216
PNG
(CHEMBL4086585)
Show SMILES CCc1ccc(OCC(=O)Nc2cccc(c2)C(=O)OC)cc1
Show InChI InChI=1S/C18H19NO4/c1-3-13-7-9-16(10-8-13)23-12-17(20)19-15-6-4-5-14(11-15)18(21)22-2/h4-11H,3,12H2,1-2H3,(H,19,20)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250247
PNG
(CHEMBL4103353)
Show SMILES COC(=O)c1ccc(OCCCN2CCOCC2)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C33H42N2O6/c1-38-32(37)26-3-8-30(40-12-2-9-35-10-13-39-14-11-35)29(18-26)34-31(36)22-41-28-6-4-27(5-7-28)33-19-23-15-24(20-33)17-25(16-23)21-33/h3-8,18,23-25H,2,9-17,19-22H2,1H3,(H,34,36)
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Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250237
PNG
(CHEMBL4067849)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C2CCCC2)c1
Show InChI InChI=1S/C21H23NO4/c1-25-21(24)17-7-4-8-18(13-17)22-20(23)14-26-19-11-9-16(10-12-19)15-5-2-3-6-15/h4,7-13,15H,2-3,5-6,14H2,1H3,(H,22,23)
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Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250240
PNG
(CHEMBL4076058)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(C)cc2)c1
Show InChI InChI=1S/C17H17NO4/c1-12-6-8-15(9-7-12)22-11-16(19)18-14-5-3-4-13(10-14)17(20)21-2/h3-10H,11H2,1-2H3,(H,18,19)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250246
PNG
(CHEMBL4059591)
Show SMILES COC(=O)c1ccc(OCCN2CCOCC2)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C30H42N2O6/c1-29(2,3)21-30(4,5)23-8-10-24(11-9-23)38-20-27(33)31-25-19-22(28(34)35-6)7-12-26(25)37-18-15-32-13-16-36-17-14-32/h7-12,19H,13-18,20-21H2,1-6H3,(H,31,33)
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Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250239
PNG
(CHEMBL4089556)
Show SMILES CCCc1ccc(OCC(=O)Nc2cccc(c2)C(=O)OC)cc1
Show InChI InChI=1S/C19H21NO4/c1-3-5-14-8-10-17(11-9-14)24-13-18(21)20-16-7-4-6-15(12-16)19(22)23-2/h4,6-12H,3,5,13H2,1-2H3,(H,20,21)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250225
PNG
(CHEMBL4060357)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(CC#C)CC2)cc1
Show InChI InChI=1S/C23H34N2O2/c1-7-12-24-13-15-25(16-14-24)21(26)17-27-20-10-8-19(9-11-20)23(5,6)18-22(2,3)4/h1,8-11H,12-18H2,2-6H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250249
PNG
(CHEMBL4073732)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C17H14F3NO4/c1-24-16(23)11-3-2-4-13(9-11)21-15(22)10-25-14-7-5-12(6-8-14)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50367298
PNG
(Cardene | NICARDIPINE)
Show SMILES COC(=O)C1C(C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM50404705
PNG
(CHEMBL348630)
Show SMILES OC(=O)c1cnc2cc(OCCc3ccc(Oc4ccccc4)cc3)ccc2c1O
Show InChI InChI=1S/C24H19NO5/c26-23-20-11-10-19(14-22(20)25-15-21(23)24(27)28)29-13-12-16-6-8-18(9-7-16)30-17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,25,26)(H,27,28)
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n/an/a 6.17E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit cytoplasmic malate dehydrogenase


J Med Chem 25: 57-63 (1982)


Article DOI: 10.1021/jm00343a011
BindingDB Entry DOI: 10.7270/Q2DR2WQV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM50404703
PNG
(CHEMBL155684)
Show SMILES OC(=O)c1cnc2cc(OCCc3ccc4ccccc4c3)ccc2c1O
Show InChI InChI=1S/C22H17NO4/c24-21-18-8-7-17(12-20(18)23-13-19(21)22(25)26)27-10-9-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-13H,9-10H2,(H,23,24)(H,25,26)
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n/an/a 7.24E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit cytoplasmic malate dehydrogenase


J Med Chem 25: 57-63 (1982)


Article DOI: 10.1021/jm00343a011
BindingDB Entry DOI: 10.7270/Q2DR2WQV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM50404702
PNG
(CHEMBL160429)
Show SMILES OC(=O)c1cnc2cc(OCCOc3ccc(Oc4ccccc4)cc3)ccc2c1O
Show InChI InChI=1S/C24H19NO6/c26-23-20-11-10-19(14-22(20)25-15-21(23)24(27)28)30-13-12-29-16-6-8-18(9-7-16)31-17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,25,26)(H,27,28)
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n/an/a 8.13E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit cytoplasmic malate dehydrogenase


J Med Chem 25: 57-63 (1982)


Article DOI: 10.1021/jm00343a011
BindingDB Entry DOI: 10.7270/Q2DR2WQV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM1944
PNG
(BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
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n/an/a 8.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of malate dehydrogenase (MDH)


J Med Chem 46: 4477-86 (2003)


Article DOI: 10.1021/jm030191r
BindingDB Entry DOI: 10.7270/Q2X34Z5C
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Sus scrofa (pig))
BDBM50404714
PNG
(CHEMBL160432)
Show SMILES OC(=O)c1cnc2cc(OCCc3ccc(Br)cc3)ccc2c1O
Show InChI InChI=1S/C18H14BrNO4/c19-12-3-1-11(2-4-12)7-8-24-13-5-6-14-16(9-13)20-10-15(17(14)21)18(22)23/h1-6,9-10H,7-8H2,(H,20,21)(H,22,23)
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n/an/a 9.12E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit cytoplasmic malate dehydrogenase


J Med Chem 25: 57-63 (1982)


Article DOI: 10.1021/jm00343a011
BindingDB Entry DOI: 10.7270/Q2DR2WQV
More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(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
Show InChI InChI=1/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>1.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged MDH-1


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
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