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Compile Data Set for Download or QSAR

Found 119 hits with Last Name = 'chittiboyina' and Initial = 'ag'   
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
AGTR1


(RAT)
BDBM50043280
PNG
(4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidaz...)
Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C
Show InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
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0.230n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303975
PNG
(3'-(4-(2-(1H-Tetrazol-5-yl)ethyl)benzyl)-1,7'-dime...)
Show SMILES CCCc1nc2c(C)cc(cc2n1Cc1ccc(CCc2nnn[nH]2)cc1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C29H30N8/c1-4-7-27-31-28-19(2)16-22(29-30-23-8-5-6-9-24(23)36(29)3)17-25(28)37(27)18-21-12-10-20(11-13-21)14-15-26-32-34-35-33-26/h5-6,8-13,16-17H,4,7,14-15,18H2,1-3H3,(H,32,33,34,35)
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13.4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303976
PNG
(3'-(2-(4-(2-(1H-Tetrazol-5-yl)ethyl)phenoxy)ethyl)...)
Show SMILES CCCc1nc2c(C)cc(cc2n1CCOc1ccc(CCc2nnn[nH]2)cc1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C30H32N8O/c1-4-7-28-32-29-20(2)18-22(30-31-24-8-5-6-9-25(24)37(30)3)19-26(29)38(28)16-17-39-23-13-10-21(11-14-23)12-15-27-33-35-36-34-27/h5-6,8-11,13-14,18-19H,4,7,12,15-17H2,1-3H3,(H,33,34,35,36)
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1.62E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303977
PNG
(3-(4-(2-(1,7'-Dimethyl-2'-propyl-1H,3'H-2,5'-biben...)
Show SMILES CCCc1nc2c(C)cc(cc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(O)=O)cc1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C37H38N4O4/c1-5-11-33-39-34-25(2)22-27(35-38-30-14-9-10-15-31(30)40(35)4)23-32(34)41(33)20-21-44-28-18-16-26(17-19-28)24-37(3,36(42)43)45-29-12-7-6-8-13-29/h6-10,12-19,22-23H,5,11,20-21,24H2,1-4H3,(H,42,43)
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2.23E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303979
PNG
(CHEMBL571763 | Ethyl 3-(4-(2-(1,7'-Dimethyl-2'-pro...)
Show SMILES CCCc1nc2c(C)cc(cc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C39H42N4O4/c1-6-13-35-41-36-27(3)24-29(37-40-32-16-11-12-17-33(32)42(37)5)25-34(36)43(35)22-23-46-30-20-18-28(19-21-30)26-39(4,38(44)45-7-2)47-31-14-9-8-10-15-31/h8-12,14-21,24-25H,6-7,13,22-23,26H2,1-5H3
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2.53E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303978
PNG
(1-(4-(2-(1H-tetrazol-5-yl)ethyl)benzyl)-4-methyl-2...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(CCc2nnn[nH]2)cc1
Show InChI InChI=1S/C21H24N6/c1-3-5-20-22-21-15(2)6-4-7-18(21)27(20)14-17-10-8-16(9-11-17)12-13-19-23-25-26-24-19/h4,6-11H,3,5,12-14H2,1-2H3,(H,23,24,25,26)
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2.84E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303980
PNG
(1-(4-((1H-Tetrazol-5-yl)methoxy)benzyl)-4-methyl-2...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(OCc2nnn[nH]2)cc1
Show InChI InChI=1S/C20H22N6O/c1-3-5-19-21-20-14(2)6-4-7-17(20)26(19)12-15-8-10-16(11-9-15)27-13-18-22-24-25-23-18/h4,6-11H,3,5,12-13H2,1-2H3,(H,22,23,24,25)
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5.06E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303981
PNG
(CHEMBL567063 | Ethyl 3-(4-((4-Methyl-2-propyl-1H-b...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(\C=C\C(=O)OCC)cc1
Show InChI InChI=1S/C23H26N2O2/c1-4-7-21-24-23-17(3)8-6-9-20(23)25(21)16-19-12-10-18(11-13-19)14-15-22(26)27-5-2/h6,8-15H,4-5,7,16H2,1-3H3/b15-14+
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303982
PNG
(CHEMBL567689 | Methyl 3-(4-((4-Methyl-2-propyl-1H-...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(CCC(=O)OCC)cc1
Show InChI InChI=1S/C23H28N2O2/c1-4-7-21-24-23-17(3)8-6-9-20(23)25(21)16-19-12-10-18(11-13-19)14-15-22(26)27-5-2/h6,8-13H,4-5,7,14-16H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303983
PNG
(CHEMBL565793 | ethyl 2-(4-((4-methyl-2-propyl-1H-b...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(OCC(=O)OCC)cc1
Show InChI InChI=1S/C22H26N2O3/c1-4-7-20-23-22-16(3)8-6-9-19(22)24(20)14-17-10-12-18(13-11-17)27-15-21(25)26-5-2/h6,8-13H,4-5,7,14-15H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303984
PNG
(CHEMBL565379 | Ethyl 2-Methyl-2-(4-((4-methyl-2-pr...)
Show SMILES CCCc1nc2c(C)cccc2n1Cc1ccc(OC(C)(C)C(=O)OCC)cc1
Show InChI InChI=1S/C24H30N2O3/c1-6-9-21-25-22-17(3)10-8-11-20(22)26(21)16-18-12-14-19(15-13-18)29-24(4,5)23(27)28-7-2/h8,10-15H,6-7,9,16H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303985
PNG
(CHEMBL567269 | Ethyl 2,2-Dimethyl-3-(4-(2-(4-methy...)
Show SMILES CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(C)C(=O)OCC)cc1
Show InChI InChI=1S/C26H34N2O3/c1-6-9-23-27-24-19(3)10-8-11-22(24)28(23)16-17-31-21-14-12-20(13-15-21)18-26(4,5)25(29)30-7-2/h8,10-15H,6-7,9,16-18H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50303986
PNG
(CHEMBL584704 | Ethyl 2-Methyl-3-(4-(2-(4-methyl-2-...)
Show SMILES CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
Show InChI InChI=1S/C31H36N2O4/c1-5-11-28-32-29-23(3)12-10-15-27(29)33(28)20-21-36-25-18-16-24(17-19-25)22-31(4,30(34)35-6-2)37-26-13-8-7-9-14-26/h7-10,12-19H,5-6,11,20-22H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane


J Med Chem 53: 1076-85 (2010)


Article DOI: 10.1021/jm901272d
BindingDB Entry DOI: 10.7270/Q22V2H2Q
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448248
PNG
(CHEMBL3120847)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C24H28N2O6/c27-15-22(29)20(12-11-17-7-3-1-4-8-17)25-23(30)21-13-19(28)14-26(21)24(31)32-16-18-9-5-2-6-10-18/h1-10,19-21,27-28H,11-16H2,(H,25,30)/t19-,20+,21+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50448248
PNG
(CHEMBL3120847)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C24H28N2O6/c27-15-22(29)20(12-11-17-7-3-1-4-8-17)25-23(30)21-13-19(28)14-26(21)24(31)32-16-18-9-5-2-6-10-18/h1-10,19-21,27-28H,11-16H2,(H,25,30)/t19-,20+,21+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-2


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM60537
PNG
(US9115061, XVII)
Show SMILES Cc1cc2c(C(=O)c3nc4ccccc4s3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3nc4ccccc4s3)c(O)c(O)cc2c1O |(4,-5.39,;5.33,-4.62,;6.67,-5.39,;8,-4.62,;9.34,-5.39,;9.34,-6.93,;8,-7.7,;10.67,-7.7,;10.91,-9.22,;12.43,-9.46,;13.2,-10.8,;14.74,-10.8,;15.51,-9.46,;14.74,-8.13,;13.2,-8.13,;12.04,-7,;10.67,-4.62,;12,-5.39,;10.67,-3.08,;12,-2.31,;9.34,-2.31,;8,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,-3.08,;4,-2.31,;4,-.77,;5.33,,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;1.09,2.63,;2.62,2.47,;3.25,3.87,;4.73,4.27,;5.13,5.76,;4.04,6.85,;2.56,6.45,;2.16,4.96,;.77,4.14,;-1.33,-.77,;-2.67,,;-1.33,-2.31,;-2.67,-3.08,;,-3.08,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,)|
Show InChI InChI=1S/C38H24N2O8S2/c1-15-11-17-19(13-23(41)33(45)29(17)35(47)37-39-21-7-3-5-9-25(21)49-37)31(43)27(15)28-16(2)12-18-20(32(28)44)14-24(42)34(46)30(18)36(48)38-40-22-8-4-6-10-26(22)50-38/h3-14,41-46H,1-2H3
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n/an/a 390n/an/an/an/an/an/a



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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, mitochondrial


(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 390n/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
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448247
PNG
(CHEMBL3120848)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1 |r|
Show InChI InChI=1S/C33H38N2O5S/c36-28-21-30(35(22-28)33(39)40-23-27-15-8-3-9-16-27)32(38)34-29(19-18-26-13-6-2-7-14-26)31(37)24-41-20-10-17-25-11-4-1-5-12-25/h1-9,11-16,28-30,36H,10,17-24H2,(H,34,38)/t28-,29+,30+/m1/s1
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n/an/a 520n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448261
PNG
(CHEMBL3120834)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H32N2O5/c29-17-24(30)23(16-15-19-9-3-1-4-10-19)27-25(31)21-13-7-8-14-22(21)28-26(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21-23,29H,7-8,13-18H2,(H,27,31)(H,28,32)/t21-,22+,23+/m1/s1
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n/an/a 540n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50226889
PNG
((1S,6R)-3-methyl-6-{(1S)-1-methyl-3-[(1R,2R,3R,4S)...)
Show SMILES C[C@@H](CC[C@@H]1[C@@H](C)[C@@]2(C)CC[C@]1(C)O2)[C@H]1CCC(C)=C[C@H]1O |c:20|
Show InChI InChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3/t14-,15+,16+,17+,18+,19+,20-/m0/s1
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n/an/a 820n/an/an/an/an/an/a



University of Mississippi. University

Curated by ChEMBL


Assay Description
Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by cell based luciferase assay


J Med Chem 50: 6299-302 (2007)


Article DOI: 10.1021/jm7011062
BindingDB Entry DOI: 10.7270/Q2930SX2
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448260
PNG
(CHEMBL3120835)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H32N2O5/c29-17-24(30)23(16-15-19-9-3-1-4-10-19)27-25(31)21-13-7-8-14-22(21)28-26(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21-23,29H,7-8,13-18H2,(H,27,31)(H,28,32)/t21-,22+,23-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50448247
PNG
(CHEMBL3120848)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1 |r|
Show InChI InChI=1S/C33H38N2O5S/c36-28-21-30(35(22-28)33(39)40-23-27-15-8-3-9-16-27)32(38)34-29(19-18-26-13-6-2-7-14-26)31(37)24-41-20-10-17-25-11-4-1-5-12-25/h1-9,11-16,28-30,36H,10,17-24H2,(H,34,38)/t28-,29+,30+/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-2


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Lactate Dehydrogenase


(Plasmodium falciparum)
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 1.75E+3n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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 (pfMDH)


(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 2.03E+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
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 2.64E+3n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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 (pfMDH)


(Plasmodium falciparum)
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 2.66E+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, mitochondrial


(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 2.72E+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, mitochondrial


(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 |(-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 2.80E+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
Lactate Dehydrogenase


(Plasmodium falciparum)
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 3.13E+3n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50448253
PNG
(CHEMBL3120842)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(CCSCC1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O5S/c28-17-22(29)21(12-11-19-7-3-1-4-8-19)26-23(30)25(13-15-33-16-14-25)27-24(31)32-18-20-9-5-2-6-10-20/h1-10,21,28H,11-18H2,(H,26,30)(H,27,31)/t21-/m0/s1
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n/an/a 3.25E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-2


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50226890
PNG
((1S,6R)-3-methyl-6-{(1R)-1-methyl-3-[(1R,2R,3R,4S)...)
Show SMILES C[C@H](CC[C@@H]1[C@@H](C)[C@@]2(C)CC[C@]1(C)O2)[C@H]1CCC(C)=C[C@H]1O |c:20|
Show InChI InChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Mississippi. University

Curated by ChEMBL


Assay Description
Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by cell based luciferase assay


J Med Chem 50: 6299-302 (2007)


Article DOI: 10.1021/jm7011062
BindingDB Entry DOI: 10.7270/Q2930SX2
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448246
PNG
(CHEMBL3120849)
Show SMILES CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H30N2O6S/c1-18(29)35-17-24(31)22(13-12-19-8-4-2-5-9-19)27-25(32)23-14-21(30)15-28(23)26(33)34-16-20-10-6-3-7-11-20/h2-11,21-23,30H,12-17H2,1H3,(H,27,32)/t21-,22+,23+/m1/s1
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n/an/a 3.56E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50448260
PNG
(CHEMBL3120835)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H32N2O5/c29-17-24(30)23(16-15-19-9-3-1-4-10-19)27-25(31)21-13-7-8-14-22(21)28-26(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21-23,29H,7-8,13-18H2,(H,27,31)(H,28,32)/t21-,22+,23-/m0/s1
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n/an/a 4.42E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-2


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
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
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50448261
PNG
(CHEMBL3120834)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H32N2O5/c29-17-24(30)23(16-15-19-9-3-1-4-10-19)27-25(31)21-13-7-8-14-22(21)28-26(32)33-18-20-11-5-2-6-12-20/h1-6,9-12,21-23,29H,7-8,13-18H2,(H,27,31)(H,28,32)/t21-,22+,23+/m1/s1
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n/an/a 5.52E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-2


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
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 |(-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 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, mitochondrial


(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 5.91E+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 (pfMDH)


(Plasmodium falciparum)
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 6.76E+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
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448253
PNG
(CHEMBL3120842)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(CCSCC1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O5S/c28-17-22(29)21(12-11-19-7-3-1-4-8-19)26-23(30)25(13-15-33-16-14-25)27-24(31)32-18-20-9-5-2-6-10-20/h1-10,21,28H,11-18H2,(H,26,30)(H,27,31)/t21-/m0/s1
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n/an/a 8.22E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Lactate Dehydrogenase


(Plasmodium falciparum)
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 8.25E+3n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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
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 9.54E+3n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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))
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
Lactate Dehydrogenase


(Bos taurus (bovine))
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 1.14E+4n/an/an/an/a7.025



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


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
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448251
PNG
(CHEMBL3120844)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C29H32N2O5/c32-20-27(33)25(18-16-22-10-4-1-5-11-22)30-28(34)26(19-17-23-12-6-2-7-13-23)31-29(35)36-21-24-14-8-3-9-15-24/h1-15,25-26,32H,16-21H2,(H,30,34)(H,31,35)/t25-,26-/m0/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
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, mitochondrial


(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 1.71E+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
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448259
PNG
(CHEMBL3120836)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)OCc1ccccc1 |r,c:19|
Show InChI InChI=1S/C26H30N2O5/c29-17-24(30)23(16-15-19-9-3-1-4-10-19)27-25(31)21-13-7-8-14-22(21)28-26(32)33-18-20-11-5-2-6-12-20/h1-12,21-23,29H,13-18H2,(H,27,31)(H,28,32)/t21-,22+,23+/m1/s1
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n/an/a 2.02E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448258
PNG
(CHEMBL3120837)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C25H30N2O5/c28-16-23(29)22(15-14-18-8-3-1-4-9-18)26-24(30)20-12-7-13-21(20)27-25(31)32-17-19-10-5-2-6-11-19/h1-6,8-11,20-22,28H,7,12-17H2,(H,26,30)(H,27,31)/t20-,21+,22+/m1/s1
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n/an/a 2.39E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50448249
PNG
(CHEMBL3120846)
Show SMILES OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1C2CC(C=C2)C1NC(=O)OCc1ccccc1 |r,c:21|
Show InChI InChI=1S/C27H30N2O5/c30-16-23(31)22(14-11-18-7-3-1-4-8-18)28-26(32)24-20-12-13-21(15-20)25(24)29-27(33)34-17-19-9-5-2-6-10-19/h1-10,12-13,20-22,24-25,30H,11,14-17H2,(H,28,32)(H,29,33)/t20?,21?,22-,24?,25?/m0/s1
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n/an/a 2.54E+4n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum cysteine protease falcipain-3


Bioorg Med Chem Lett 24: 1274-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.062
BindingDB Entry DOI: 10.7270/Q26Q1ZRJ
More data for this
Ligand-Target Pair
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