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Compile Data Set for Download or QSAR

Found 134 hits with Last Name = 'kotra' and Initial = 'lp'   
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
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50199178
PNG
(1-beta-D-ribofuranosyl(3H)pyrimidine-2,4,6-trione ...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(O)cc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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0.00880n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisia uridine 5'-monophosphate synthase


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50199178
PNG
(1-beta-D-ribofuranosyl(3H)pyrimidine-2,4,6-trione ...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(O)cc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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0.00900 -63.0n/an/an/an/an/an/a25



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisia uridine 5'-monophosphate synthase after overnight incubation at room temperature by VP-ITC microcalorimetry


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50378784
PNG
(CHEMBL1164953)
Show SMILES NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
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5 -47.4n/an/an/an/an/an/a25



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisia uridine 5'-monophosphate synthase after overnight incubation at room temperature by VP-ITC microcalorimetry


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM50378784
PNG
(CHEMBL1164953)
Show SMILES NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
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17 -44.3n/an/an/an/an/an/a25



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human uridine 5'-monophosphate synthase after overnight incubation at room temperature by UV spectroscopy


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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64n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae ODCase at 25 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)


Article DOI: 10.1021/jm060202r
BindingDB Entry DOI: 10.7270/Q2J9676J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21337
PNG
(6-Azido-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)N=[N+]=[N-] |r|
Show InChI InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
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190 -42.2n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Falcipain-2


(Plasmodium falciparum)
BDBM50074428
PNG
(CHEMBL3409895)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C39H52FN7O5/c1-25(2)20-32(43-37(49)33(21-26(3)4)45-39(51)46-17-8-5-9-18-46)36(48)44-34(22-27-23-42-31-11-7-6-10-30(27)31)38(50)47-19-16-41-35(47)24-52-29-14-12-28(40)13-15-29/h6-7,10-15,23,25-26,32-34,42H,5,8-9,16-22,24H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t32-,33-,34-/s2
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200n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21337
PNG
(6-Azido-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)N=[N+]=[N-] |r|
Show InChI InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
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200 -42.1n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Falcipain-2


(Plasmodium falciparum)
BDBM50074133
PNG
(CHEMBL3409912)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074132
PNG
(CHEMBL3409913)
Show SMILES COc1ccc(OC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCC2)cc1 |r|
Show InChI InChI=1/C39H57N5O6/c1-27(2)23-33(40-37(46)34(24-28(3)4)42-39(48)43-20-10-7-11-21-43)36(45)41-35(25-29-13-8-6-9-14-29)38(47)44-22-12-15-30(44)26-50-32-18-16-31(49-5)17-19-32/h6,8-9,13-14,16-19,27-28,30,33-35H,7,10-12,15,20-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t30-,33-,34-,35-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM27946
PNG
(uridine derivative, 43 | {[(2R,3S,4R,5R)-5-(6-ethy...)
Show SMILES CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H16FN2O9P/c1-2-4-6(12)9(17)13-11(18)14(4)10-8(16)7(15)5(23-10)3-22-24(19,20)21/h5,7-8,10,15-16H,2-3H2,1H3,(H,13,17,18)(H2,19,20,21)/t5-,7-,8-,10-/m1/s1
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350 -38.3n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM27944
PNG
(uridine derivative, 41 | {[(2R,3S,4R,5R)-5-(6-azid...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1c(N=[N+]=[N-])c(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11FN5O9P/c10-3-6(13-14-11)15(9(19)12-7(3)18)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,18,19)(H2,20,21,22)/t2-,4-,5-,8-/m1/s1
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360 -40.5n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50231945
PNG
(CHEMBL253328 | xanthosine-5'-monophosphate disodiu...)
Show SMILES O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Show InChI InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1
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400n/an/an/an/an/an/an/an/a



Toronto General Research Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast ODCase


J Med Chem 51: 432-8 (2008)


Article DOI: 10.1021/jm700968x
BindingDB Entry DOI: 10.7270/Q2FT8MW2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Falcipain-2


(Plasmodium falciparum)
BDBM50074144
PNG
(CHEMBL3409901)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C39H53FN6O6/c1-25(2)20-33(42-37(48)34(21-26(3)4)44-39(50)45-16-18-51-19-17-45)36(47)43-35(22-27-23-41-32-10-6-5-9-31(27)32)38(49)46-15-7-8-29(46)24-52-30-13-11-28(40)12-14-30/h5-6,9-14,23,25-26,29,33-35,41H,7-8,15-22,24H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t29-,33-,34-,35-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074143
PNG
(CHEMBL3409902)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074130
PNG
(CHEMBL3409915)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C32H41N5O5/c1-21(2)18-25(33-30(39)26(19-22(3)4)35-32(41)28-16-11-17-42-28)29(38)34-27(20-23-12-7-5-8-13-23)31(40)37-36-24-14-9-6-10-15-24/h5-17,21-22,25-27,36H,18-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,37,40)/t25-,26-,27-/s2
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600n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM50341908
PNG
(((2S,3S,4R,5R)-5-(5-azido-2,4-dioxo-3,4-dihydropyr...)
Show SMILES O[C@@H]1[C@@H](CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(N=[N+]=[N-])c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H12N5O8P/c10-13-12-3-1-14(9(18)11-7(3)17)8-6(16)5(15)4(22-8)2-23(19,20)21/h1,4-6,8,15-16H,2H2,(H,11,17,18)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
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630n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Irreversible inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase


J Med Chem 54: 2891-901 (2011)


Article DOI: 10.1021/jm101642g
BindingDB Entry DOI: 10.7270/Q2V98924
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074131
PNG
(CHEMBL3409914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C33H48N6O4/c1-23(2)20-27(34-31(41)28(21-24(3)4)36-33(43)39-18-12-7-13-19-39)30(40)35-29(22-25-14-8-5-9-15-25)32(42)38-37-26-16-10-6-11-17-26/h5-6,8-11,14-17,23-24,27-29,37H,7,12-13,18-22H2,1-4H3,(H,34,41)(H,35,40)(H,36,43)(H,38,42)/t27-,28-,29-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074145
PNG
(CHEMBL3409900)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C36H49FN6O5/c1-24(2)21-29(39-33(44)30(22-25(3)4)40-36(47)42-18-9-6-10-19-42)34(45)41-32(26-11-7-5-8-12-26)35(46)43-20-17-38-31(43)23-48-28-15-13-27(37)14-16-28/h5,7-8,11-16,24-25,29-30,32H,6,9-10,17-23H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,30-,32-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21338
PNG
(6-Amino-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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840 -38.2n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21338
PNG
(6-Amino-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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840n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)


Article DOI: 10.1021/jm060202r
BindingDB Entry DOI: 10.7270/Q2J9676J
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21338
PNG
(6-Amino-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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840 -38.2n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase at 25 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)


Article DOI: 10.1021/jm060202r
BindingDB Entry DOI: 10.7270/Q2J9676J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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1.10E+3 -35.4n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Falcipain-2


(Plasmodium falciparum)
BDBM50074138
PNG
(CHEMBL3409907)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074137
PNG
(CHEMBL3409908)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C37H52FN5O5/c1-25(2)22-31(39-34(44)32(23-26(3)4)40-37(47)42-19-9-6-10-20-42)35(45)41-33(27-12-7-5-8-13-27)36(46)43-21-11-14-29(43)24-48-30-17-15-28(38)16-18-30/h5,7-8,12-13,15-18,25-26,29,31-33H,6,9-11,14,19-24H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,31-,32-,33-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074434
PNG
(CHEMBL3409894)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C38H50FN7O6/c1-24(2)19-31(42-36(48)32(20-25(3)4)44-38(50)45-15-17-51-18-16-45)35(47)43-33(21-26-22-41-30-8-6-5-7-29(26)30)37(49)46-14-13-40-34(46)23-52-28-11-9-27(39)10-12-28/h5-12,22,24-25,31-33,41H,13-21,23H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t31-,32-,33-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21337
PNG
(6-Azido-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)N=[N+]=[N-] |r|
Show InChI InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
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2.00E+3 -33.8n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21338
PNG
(6-Amino-uridine 5-O-Monophosphate | C6-Uridine Der...)
Show SMILES Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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2.10E+3 -33.7n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Falcipain-2


(Plasmodium falciparum)
BDBM50074142
PNG
(CHEMBL3409903)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/s2
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2.53E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM92463
PNG
(Imipenem)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=CN)[C@@H](N2C1=O)C(O)=O |r,w:11.11|
Show InChI InChI=1S/C12H19N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-10,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,8?,9-,10-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074141
PNG
(CHEMBL3409904)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/s2
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3.29E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074139
PNG
(CHEMBL3409906)
Show SMILES COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2COc2ccc(F)cc2)CC1 |r|
Show InChI InChI=1/C43H59FN6O7/c1-27(2)21-36(46-39(51)25-49-19-16-29(17-20-49)43(55)56-5)40(52)47-37(22-28(3)4)41(53)48-38(23-30-24-45-35-11-7-6-10-34(30)35)42(54)50-18-8-9-32(50)26-57-33-14-12-31(44)13-15-33/h6-7,10-15,24,27-29,32,36-38,45H,8-9,16-23,25-26H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)/t32-,36-,37-,38-/s2
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4.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074326
PNG
(CHEMBL3409897)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:48|
Show InChI InChI=1/C42H58FN7O6/c1-27(2)21-35(46-39(52)25-49-17-13-29(14-18-49)15-20-51)40(53)47-36(22-28(3)4)41(54)48-37(23-30-24-45-34-8-6-5-7-33(30)34)42(55)50-19-16-44-38(50)26-56-32-11-9-31(43)10-12-32/h5-12,24,27-29,35-37,45,51H,13-23,25-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-/s2
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6.20E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074146
PNG
(CHEMBL3409899)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C35H47FN6O6/c1-23(2)20-28(38-32(43)29(21-24(3)4)39-35(46)41-16-18-47-19-17-41)33(44)40-31(25-8-6-5-7-9-25)34(45)42-15-14-37-30(42)22-48-27-12-10-26(36)11-13-27/h5-13,23-24,28-29,31H,14-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,29-,31-/s2
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7.00E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074140
PNG
(CHEMBL3409905)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H58FN7O5/c1-27(2)21-35(44-38(50)25-48-19-17-47(5)18-20-48)39(51)45-36(22-28(3)4)40(52)46-37(23-29-24-43-34-11-7-6-10-33(29)34)41(53)49-16-8-9-31(49)26-54-32-14-12-30(42)13-15-32/h6-7,10-15,24,27-28,31,35-37,43H,8-9,16-23,25-26H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t31-,35-,36-,37-/s2
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7.49E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074129
PNG
(CHEMBL3410086)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)c1nc(co1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C34H42FN5O6/c1-23(2)19-28(38-34(43)39-15-17-44-18-16-39)32-37-30(22-46-32)31(41)36-29(20-24-7-4-3-5-8-24)33(42)40-14-6-9-26(40)21-45-27-12-10-25(35)11-13-27/h3-5,7-8,10-13,22-23,26,28-29H,6,9,14-21H2,1-2H3,(H,36,41)(H,38,43)/t26-,28-,29-/s2
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8.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074135
PNG
(CHEMBL3409910)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C38H55FN6O5/c1-26(2)22-32(40-34(46)24-44-20-18-43(5)19-21-44)36(47)41-33(23-27(3)4)37(48)42-35(28-10-7-6-8-11-28)38(49)45-17-9-12-30(45)25-50-31-15-13-29(39)14-16-31/h6-8,10-11,13-16,26-27,30,32-33,35H,9,12,17-25H2,1-5H3,(H,40,46)(H,41,47)(H,42,48)/t30-,32-,33-,35-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074136
PNG
(CHEMBL3409909)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C40H58FN5O6/c1-27(2)23-34(42-36(48)25-45-20-16-29(17-21-45)18-22-47)38(49)43-35(24-28(3)4)39(50)44-37(30-9-6-5-7-10-30)40(51)46-19-8-11-32(46)26-52-33-14-12-31(41)13-15-33/h5-7,9-10,12-15,27-29,32,34-35,37,47H,8,11,16-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)/t32-,34-,35-,37-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074212
PNG
(CHEMBL3409898)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H55FN8O5/c1-26(2)20-33(44-37(50)24-48-18-16-47(5)17-19-48)38(51)45-34(21-27(3)4)39(52)46-35(22-28-23-43-32-9-7-6-8-31(28)32)40(53)49-15-14-42-36(49)25-54-30-12-10-29(41)11-13-30/h6-13,23,26-27,33-35,43H,14-22,24-25H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.06E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] |r|
Show InChI InChI=1S/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/m1/s1
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1.11E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM27945
PNG
(uridine derivative, 42 | {[(2R,3S,4R,5R)-5-(6-amin...)
Show SMILES Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H13FN3O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,11H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
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1.14E+4 -31.1n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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1.24E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)


Article DOI: 10.1021/jm060202r
BindingDB Entry DOI: 10.7270/Q2J9676J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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1.24E+4 -30.8n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Falcipain-2


(Plasmodium falciparum)
BDBM50074327
PNG
(CHEMBL3409896)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H54FN7O6/c1-25(2)19-33(44-37(50)23-47-16-13-29(49)14-17-47)38(51)45-34(20-26(3)4)39(52)46-35(21-27-22-43-32-8-6-5-7-31(27)32)40(53)48-18-15-42-36(48)24-54-30-11-9-28(41)10-12-30/h5-12,22,25-26,29,33-35,43,49H,13-21,23-24H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.36E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM27945
PNG
(uridine derivative, 42 | {[(2R,3S,4R,5R)-5-(6-amin...)
Show SMILES Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H13FN3O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,11H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
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1.66E+4 -28.4n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 52: 1648-58 (2009)


Article DOI: 10.1021/jm801224t
BindingDB Entry DOI: 10.7270/Q2RR1WJB
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] |r|
Show InChI InChI=1S/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/m1/s1
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2.21E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium vivax (malaria parasite P. vivax))
BDBM21339
PNG
(6-Methyl-uridine 5-O-Monophosphate | C6-Uridine De...)
Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N2O9P/c1-4-2-6(13)11-10(16)12(4)9-8(15)7(14)5(21-9)3-20-22(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
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2.24E+4n/an/an/an/an/an/a7.5n/a



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21335
PNG
(6-cyanouridine 5-monophosphate | C6-Uridine Deriva...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C#N |r|
Show InChI InChI=1S/C10H12N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1
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2.60E+4 -27.2n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)


Article DOI: 10.1021/jm7010673
BindingDB Entry DOI: 10.7270/Q27H1GWS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotate phosphoribosyltransferase (HsOPRT)


(Homo sapiens (Human))
BDBM50398698
PNG
(CHEMBL2178721)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] |r|
Show InChI InChI=1S/C9H14N3O9P/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19)/p-2/t4-,6-,7-,8-/m1/s1
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PubMed
2.83E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of human ODCase by isothermal titration calorimetry


J Med Chem 55: 9988-97 (2012)


Article DOI: 10.1021/jm301176r
BindingDB Entry DOI: 10.7270/Q2DR2WPD
More data for this
Ligand-Target Pair
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