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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with Target = 'Malate dehydrogenase'   
Target
(Institution)
LigandTarget
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


(Thermus thermophilus)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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n/an/a 400n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044967
PNG
(CHEMBL3309759)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)cc1O
Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)26-22(30)13-27-23(31)21(34-24(27)33)12-14-1-10-19(28)20(29)11-14/h1-12,28-29H,13H2,(H,26,30)/b21-12-
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n/an/a 500n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 700n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044973
PNG
(CHEMBL3309761)
Show SMILES Oc1cccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1O
Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-
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n/an/a 700n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044971
PNG
(CHEMBL3309760)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4cccc(O)c4O)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044974
PNG
(CHEMBL3309762)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c(O)c1
Show InChI InChI=1S/C24H17ClN2O5S2/c25-15-2-7-18(8-3-15)32-19-9-4-16(5-10-19)26-22(30)13-27-23(31)21(34-24(27)33)11-14-1-6-17(28)12-20(14)29/h1-12,28-29H,13H2,(H,26,30)/b21-11-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044975
PNG
(CHEMBL3309763)
Show SMILES ONC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O
Show InChI InChI=1S/C12H10N2O5S2/c15-7-2-1-6(3-8(7)16)4-9-11(18)14(12(20)21-9)5-10(17)13-19/h1-4,15-16,19H,5H2,(H,13,17)/b9-4-
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n/an/a 3.40E+3n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044976
PNG
(CHEMBL2316879)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-
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n/an/a 4.70E+3n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by U...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 6.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50044976
PNG
(CHEMBL2316879)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/b9-4-
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n/an/a 1.50E+4n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in presence of 0.01% Triton X100 by ...


Bioorg Med Chem 22: 3713-9 (2014)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111591
PNG
(4-[2-(2,4-Difluoro-phenylamino)-thiazol-4-yl]-benz...)
Show SMILES Oc1ccc(cc1O)-c1csc(Nc2ccc(F)cc2F)n1
Show InChI InChI=1S/C15H10F2N2O2S/c16-9-2-3-11(10(17)6-9)18-15-19-12(7-22-15)8-1-4-13(20)14(21)5-8/h1-7,20-21H,(H,18,19)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111589
PNG
(2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocycl...)
Show SMILES [O-]C(=O)c1ccccc1C(=C1C=C(I)C(=O)C(I)=C1)c1cc(I)c([O-])c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)/p-2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111585
PNG
(4-(4-Bromo-phenylazo)-phenol | 4-bromophenylazophe...)
Show SMILES Oc1ccc(cc1)N=Nc1ccc(Br)cc1
Show InChI InChI=1S/C12H9BrN2O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H
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n/an/a 3.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50023867
PNG
(INDIRUBIN | Indirubin)
Show SMILES Oc1[nH]c2ccccc2c1C1=Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
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n/an/a 3.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50126827
PNG
(4-(1-Hydroxy-naphthalen-2-ylazo)-naphthalene-1-sul...)
Show SMILES Oc1c(ccc2ccccc12)N=Nc1ccc(c2ccccc12)S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O4S/c23-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/p-1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50310357
PNG
(CHEMBL599552 | indigo)
Show SMILES O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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n/an/a 6.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111604
PNG
(3-[(4-Phenoxy-phenylamino)-methylene]-3H-isobenzof...)
Show SMILES Oc1oc(\C=N\c2ccc(Oc3ccccc3)cc2)c2ccccc12
Show InChI InChI=1S/C21H15NO3/c23-21-19-9-5-4-8-18(19)20(25-21)14-22-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,23H/b22-14+
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n/an/a 1.20E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM2681
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C26H26N4O2/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32)
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n/an/a>4.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)

More data for this
Ligand-Target Pair