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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'watkins' and Initial = 'eb'   
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
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50455025
PNG
(CHEMBL4208156)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(C1=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N2O4S/c1-26-14-6-8-15(9-7-14)27(24,25)22-11-10-21(16(22)23)13-4-2-12(3-5-13)17(18,19)20/h2-9H,10-11H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by ...


Bioorg Med Chem 26: 989-998 (2018)


Article DOI: 10.1016/j.bmc.2017.12.023
BindingDB Entry DOI: 10.7270/Q2VD722W
More data for this
Ligand-Target Pair
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50455023
PNG
(CHEMBL4204145)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCCN(C1=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H14F4N2O3S/c18-13-4-8-15(9-5-13)27(25,26)23-11-1-10-22(16(23)24)14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2
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n/an/a 3.70E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by ...


Bioorg Med Chem 26: 989-998 (2018)


Article DOI: 10.1016/j.bmc.2017.12.023
BindingDB Entry DOI: 10.7270/Q2VD722W
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
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93124
PNG
(Trisubsituted thiazole, 14)
Show SMILES OCCCc1sc(C=CC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1 |w:7.6|
Show InChI InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,29H,7-8,13-15,17,19-21H2
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n/an/a 6.60E+3n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93130
PNG
(Trisubsituted thiazole, 29)
Show SMILES OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
Show InChI InChI=1S/C25H29NO2S2/c27-18-23-24(15-13-21-10-5-2-6-11-21)30-25(26-23)16-14-22(28)19-29-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,27H,7,12-19H2
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n/an/a>1.25E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93125
PNG
(Trisubsituted thiazole, 15)
Show SMILES OCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H33NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,29H,7-8,13-21H2
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n/an/a>1.25E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93129
PNG
(Trisubsituted thiazole, 23)
Show SMILES NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\C=C\c1ccccc1
Show InChI InChI=1S/C25H27N3O2S2/c26-23(29)16-15-22-21(14-13-20-10-5-2-6-11-20)27-25(32-22)28-24(30)18-31-17-7-12-19-8-3-1-4-9-19/h1-6,8-11,13-14H,7,12,15-18H2,(H2,26,29)(H,27,28,30)/b14-13+
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n/an/a 1.53E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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
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
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50455024
PNG
(CHEMBL4205860)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCN(C1=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O4S/c1-27-15-7-9-16(10-8-15)28(25,26)23-12-2-11-22(17(23)24)14-5-3-13(4-6-14)18(19,20)21/h3-10H,2,11-12H2,1H3
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n/an/a 2.70E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by ...


Bioorg Med Chem 26: 989-998 (2018)


Article DOI: 10.1016/j.bmc.2017.12.023
BindingDB Entry DOI: 10.7270/Q2VD722W
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93124
PNG
(Trisubsituted thiazole, 14)
Show SMILES OCCCc1sc(C=CC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1 |w:7.6|
Show InChI InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,29H,7-8,13-15,17,19-21H2
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n/an/a 2.94E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93128
PNG
(Trisubsituted thiazole, 20)
Show SMILES CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C29H36N2O2S2/c1-23(32)30-20-8-15-28-27(18-16-25-12-6-3-7-13-25)31-29(35-28)19-17-26(33)22-34-21-9-14-24-10-4-2-5-11-24/h2-7,10-13H,8-9,14-22H2,1H3,(H,30,32)
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n/an/a>3.30E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93131
PNG
(Trisubsituted thiazole, 30)
Show SMILES CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
Show InChI InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3
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n/an/a>3.30E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93127
PNG
(Trisubsituted thiazole, 17)
Show SMILES NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H32N2O2S2/c28-26(31)17-16-25-24(15-13-22-10-5-2-6-11-22)29-27(33-25)18-14-23(30)20-32-19-7-12-21-8-3-1-4-9-21/h1-6,8-11H,7,12-20H2,(H2,28,31)
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n/an/a>3.30E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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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n/an/a 3.50E+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
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM93126
PNG
(Trisubsituted thiazole, 16)
Show SMILES O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,19H,7-8,13-18,20-21H2
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n/an/a 3.91E+4n/an/an/an/an/an/a



University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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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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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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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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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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
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93130
PNG
(Trisubsituted thiazole, 29)
Show SMILES OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
Show InChI InChI=1S/C25H29NO2S2/c27-18-23-24(15-13-21-10-5-2-6-11-21)30-25(26-23)16-14-22(28)19-29-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,27H,7,12-19H2
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93128
PNG
(Trisubsituted thiazole, 20)
Show SMILES CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C29H36N2O2S2/c1-23(32)30-20-8-15-28-27(18-16-25-12-6-3-7-13-25)31-29(35-28)19-17-26(33)22-34-21-9-14-24-10-4-2-5-11-24/h2-7,10-13H,8-9,14-22H2,1H3,(H,30,32)
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93127
PNG
(Trisubsituted thiazole, 17)
Show SMILES NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H32N2O2S2/c28-26(31)17-16-25-24(15-13-22-10-5-2-6-11-22)29-27(33-25)18-14-23(30)20-32-19-7-12-21-8-3-1-4-9-21/h1-6,8-11H,7,12-20H2,(H2,28,31)
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93126
PNG
(Trisubsituted thiazole, 16)
Show SMILES O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,19H,7-8,13-18,20-21H2
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93125
PNG
(Trisubsituted thiazole, 15)
Show SMILES OCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
Show InChI InChI=1S/C27H33NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,29H,7-8,13-21H2
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93131
PNG
(Trisubsituted thiazole, 30)
Show SMILES CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
Show InChI InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3
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Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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
Cysteine proteinase falcipain 3


(Plasmodium falciparum)
BDBM93129
PNG
(Trisubsituted thiazole, 23)
Show SMILES NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\C=C\c1ccccc1
Show InChI InChI=1S/C25H27N3O2S2/c26-23(29)16-15-22-21(14-13-20-10-5-2-6-11-20)27-25(32-22)28-24(30)18-31-17-7-12-19-8-3-1-4-9-19/h1-6,8-11,13-14H,7,12,15-18H2,(H2,26,29)(H,27,28,30)/b14-13+
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University, Mississippi



Assay Description
In vitro antimalarial assay, antimalarial activity of the compounds was determined in vitro on chloroquine sensitive and resistant strains of plasmod...


Medicinal Chemistry Research 14: 74-105 (2005)


BindingDB Entry DOI: 10.7270/Q2959G5K
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


(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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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)
BDBM93308
PNG
(Oxamic Acid/Ester, 26)
Show SMILES CCCCCCCCCNC(=O)C(O)=O
Show InChI InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-9-12-10(13)11(14)15/h2-9H2,1H3,(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


(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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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))
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)
BDBM23222
PNG
(Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...)
Show SMILES NC(=O)C(O)=O
Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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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
3D
3D Structure (crystal)
L-lactate dehydrogenase


(Plasmodium falciparum)
BDBM93291
PNG
(Oxamic Acid/Ester, 7)
Show SMILES Cc1cccc(c1)N(C(=O)C(O)=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c1-11-6-5-9-13(10-11)16(14(17)15(18)19)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19)
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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)
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))
BDBM93291
PNG
(Oxamic Acid/Ester, 7)
Show SMILES Cc1cccc(c1)N(C(=O)C(O)=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c1-11-6-5-9-13(10-11)16(14(17)15(18)19)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19)
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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))
BDBM23222
PNG
(Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...)
Show SMILES NC(=O)C(O)=O
Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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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))
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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Article
PubMed
n/an/a 1.33E+5n/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)
BDBM93320
PNG
(Oxamic Acid/Ester, 38)
Show SMILES CC(NC(=O)C(O)=O)c1cccc2CCCCc12
Show InChI InChI=1S/C14H17NO3/c1-9(15-13(16)14(17)18)11-8-4-6-10-5-2-3-7-12(10)11/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16)(H,17,18)
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Article
PubMed
n/an/a 1.46E+5n/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))
BDBM93296
PNG
(Oxamic Acid/Ester, 14)
Show SMILES CCCCCCCCCCCCCCCCNC(=O)C(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(20)18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
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n/an/a 1.50E+5n/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)
BDBM93316
PNG
(Oxamic Acid/Ester, 34)
Show SMILES CC(C)CCNC(=O)C(O)=O
Show InChI InChI=1S/C7H13NO3/c1-5(2)3-4-8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
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PubMed
n/an/a 1.57E+5n/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))
BDBM93292
PNG
(Oxamic Acid/Ester, 8)
Show SMILES CCc1ccccc1N(Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C17H17NO3/c1-2-14-10-6-7-11-15(14)18(16(19)17(20)21)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21)
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n/an/a 1.58E+5n/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)
BDBM93293
PNG
(Oxamic Acid/Ester, 10)
Show SMILES CCCCCCCNC(=O)C(O)=O
Show InChI InChI=1S/C9H17NO3/c1-2-3-4-5-6-7-10-8(11)9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
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PubMed
n/an/a 1.60E+5n/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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