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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'beeler' and Initial = 'ab'   
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
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534343
PNG
(CHEMBL4529036)
Show SMILES COc1cc(OC)cc(c1)-c1nnn([C@@H](Cc2ccccc2)C(=O)NO)c1C#CC1CC1 |r|
Show InChI InChI=1S/C24H24N4O4/c1-31-19-13-18(14-20(15-19)32-2)23-21(11-10-16-8-9-16)28(27-25-23)22(24(29)26-30)12-17-6-4-3-5-7-17/h3-7,13-16,22,30H,8-9,12H2,1-2H3,(H,26,29)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534347
PNG
(CHEMBL4476253)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(-c2ccsc2)c1C#CC1CC1 |r|
Show InChI InChI=1S/C20H18N4O2S/c25-20(22-26)18(12-15-4-2-1-3-5-15)24-17(9-8-14-6-7-14)19(21-23-24)16-10-11-27-13-16/h1-5,10-11,13-14,18,26H,6-7,12H2,(H,22,25)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534337
PNG
(CHEMBL4566086)
Show SMILES ONC(=O)[C@H](Cc1c[nH]c2ccccc12)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H21N5O2/c30-24(27-31)22(14-18-15-25-20-9-5-4-8-19(18)20)29-21(13-12-16-10-11-16)23(26-28-29)17-6-2-1-3-7-17/h1-9,15-16,22,25,31H,10-11,14H2,(H,27,30)/t22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534342
PNG
(CHEMBL4441146)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C22H19ClN4O2/c23-18-8-4-7-17(14-18)21-19(12-11-15-9-10-15)27(26-24-21)20(22(28)25-29)13-16-5-2-1-3-6-16/h1-8,14-15,20,29H,9-10,13H2,(H,25,28)/t20-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate preincubated for 15 mins followed by sub...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534341
PNG
(CHEMBL4526387)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnn([C@@H](Cc2ccccc2)C(=O)NO)c1C#CC1CC1 |r|
Show InChI InChI=1S/C26H28N4O2/c1-26(2,3)21-14-12-20(13-15-21)24-22(16-11-18-9-10-18)30(29-27-24)23(25(31)28-32)17-19-7-5-4-6-8-19/h4-8,12-15,18,23,32H,9-10,17H2,1-3H3,(H,28,31)/t23-/m0/s1
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n/an/a 133n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534346
PNG
(CHEMBL4530273)
Show SMILES CCCCCc1c(nnn1[C@@H](Cc1ccccc1)C(=O)NO)-c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O2/c1-2-3-6-15-19-21(18-13-9-5-10-14-18)23-25-26(19)20(22(27)24-28)16-17-11-7-4-8-12-17/h4-5,7-14,20,28H,2-3,6,15-16H2,1H3,(H,24,27)/t20-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534340
PNG
(CHEMBL4591041)
Show SMILES CCC\C=C\c1c(nnn1[C@@H](Cc1ccccc1)C(=O)NO)-c1ccccc1 |r|
Show InChI InChI=1S/C22H24N4O2/c1-2-3-6-15-19-21(18-13-9-5-10-14-18)23-25-26(19)20(22(27)24-28)16-17-11-7-4-8-12-17/h4-15,20,28H,2-3,16H2,1H3,(H,24,27)/b15-6+/t20-/m0/s1
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n/an/a 464n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534345
PNG
(CHEMBL4550619)
Show SMILES CCc1ccc(cc1)C#Cc1c(nnn1[C@@H](Cc1ccccc1)C(=O)NO)-c1ccccc1 |r|
Show InChI InChI=1S/C27H24N4O2/c1-2-20-13-15-21(16-14-20)17-18-24-26(23-11-7-4-8-12-23)28-30-31(24)25(27(32)29-33)19-22-9-5-3-6-10-22/h3-16,25,33H,2,19H2,1H3,(H,29,32)/t25-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534344
PNG
(CHEMBL4450063)
Show SMILES CC(C)[C@@H](C(=O)NO)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C21H20N4O2/c1-15(2)20(21(26)23-27)25-18(14-13-16-9-5-3-6-10-16)19(22-24-25)17-11-7-4-8-12-17/h3-12,15,20,27H,1-2H3,(H,23,26)/t20-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate preincubated for 15 mins followed by sub...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		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 |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
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 3.97E+3n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate preincubated for 15 mins followed by sub...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using fluorophore-conjugated ...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		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 |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
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 6.90E+3n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50534348
PNG
(CHEMBL4471751)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccc(cc1)-c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C31H24N4O2/c36-31(33-37)29(22-24-10-4-1-5-11-24)35-28(30(32-34-35)27-14-8-3-9-15-27)21-18-23-16-19-26(20-17-23)25-12-6-2-7-13-25/h1-17,19-20,29,37H,22H2,(H,33,36)/t29-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93303
PNG
(Oxamic Acid/Ester, 21)
Show SMILES COCCNC(=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c1-10-3-2-6-4(7)5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal His-tagged HDAC3 expressed in sf9 cells co-expressing human N-terminal GST-tagged NCOR2 (395 t...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using fluorophore-conjugated ...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal His-tagged HDAC3 expressed in sf9 cells co-expressing human N-terminal GST-tagged NCOR2 (395 t...

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC2 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93300
PNG
(Oxamic Acid/Ester, 18)
Show SMILES CC(C)c1ccc2c(CCC3[C@](C)(CNC(=O)C(O)=O)CCC[C@]23C)c1 |r|
Show InChI InChI=1S/C22H31NO3/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(3,10-5-11-22(17,18)4)13-23-19(24)20(25)26/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H,23,24)(H,25,26)/t18?,21-,22+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC2 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM50534339
PNG
(CHEMBL4593948)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#Cc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H20N4O2/c30-25(27-31)23(18-20-12-6-2-7-13-20)29-22(17-16-19-10-4-1-5-11-19)24(26-28-29)21-14-8-3-9-15-21/h1-15,23,31H,18H2,(H,27,30)/t23-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 (unknown origin)

ACS Med Chem Lett 7: 929-932 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00239
BindingDB Entry DOI: 10.7270/Q2QC0718
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93303
PNG
(Oxamic Acid/Ester, 21)
Show SMILES COCCNC(=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c1-10-3-2-6-4(7)5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93307
PNG
(Oxamic Acid/Ester, 25)
Show SMILES COCCCNC(=O)C(O)=O
Show InChI InChI=1S/C6H11NO4/c1-11-4-2-3-7-5(8)6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93309
PNG
(Oxamic Acid/Ester, 27)
Show SMILES OC(=O)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H14N2O3/c15-11(12(16)17)14-8-6-13(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
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n/an/a 3.20E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93318
PNG
(Oxamic Acid/Ester, 36)
Show SMILES OC(=O)C(=O)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H17NO3/c19-16(17(20)21)18-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)(H,20,21)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93323
PNG
(Oxamic Acid/Ester, 41)
Show SMILES OC(=O)C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C12H15NO3/c14-11(12(15)16)13-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)(H,15,16)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93299
PNG
(Oxamic Acid/Ester, 17)
Show SMILES OC(=O)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C13H11NO3/c15-12(13(16)17)14-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,14,15)(H,16,17)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93307
PNG
(Oxamic Acid/Ester, 25)
Show SMILES COCCCNC(=O)C(O)=O
Show InChI InChI=1S/C6H11NO4/c1-11-4-2-3-7-5(8)6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93315
PNG
(Oxamic Acid/Ester, 33)
Show SMILES CC1CCCCN1C(=O)C(O)=O
Show InChI InChI=1S/C8H13NO3/c1-6-4-2-3-5-9(6)7(10)8(11)12/h6H,2-5H2,1H3,(H,11,12)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93301
PNG
(Oxamic Acid/Ester, 19)
Show SMILES OC(=O)C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C13H16N2O3/c16-12(13(17)18)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93305
PNG
(Oxamic Acid/Ester, 23)
Show SMILES CCCCCCNC(=O)C(O)=O
Show InChI InChI=1S/C8H15NO3/c1-2-3-4-5-6-9-7(10)8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93324
PNG
(Oxamic Acid/Ester, 42)
Show SMILES OC(=O)C(=O)NCCc1ccc(Br)cc1
Show InChI InChI=1S/C10H10BrNO3/c11-8-3-1-7(2-4-8)5-6-12-9(13)10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM93300
PNG
(Oxamic Acid/Ester, 18)
Show SMILES CC(C)c1ccc2c(CCC3[C@](C)(CNC(=O)C(O)=O)CCC[C@]23C)c1 |r|
Show InChI InChI=1S/C22H31NO3/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(3,10-5-11-22(17,18)4)13-23-19(24)20(25)26/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H,23,24)(H,25,26)/t18?,21-,22+/m0/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93302
PNG
(Oxamic Acid/Ester, 20)
Show SMILES OC(=O)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C14H17NO3/c16-13(14(17)18)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)
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University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Bos taurus (Bovine))		BDBM93323
PNG
(Oxamic Acid/Ester, 41)
Show SMILES OC(=O)C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C12H15NO3/c14-11(12(15)16)13-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)(H,15,16)
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n/an/a 8.80E+4n/an/an/an/an/an/a



University of Mississippi



Assay Description
Enzyme assay using recombinant pfLDH and mLDH (bovine heart).

J Comb Chem 9: 292-300 (2007)


Article DOI: 10.1021/cc060110n
BindingDB Entry DOI: 10.7270/Q23J3BKZ
More data for this
Ligand-Target Pair
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