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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'carrero-lérida' and Initial = 'j'   
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
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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0.860n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Uridine phosphorylase (UPase)


(Homo sapiens (Human))
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human uridine phosphorylase


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330390
PNG
(5'-methylthio-immucillin-H | CHEMBL1275659)
Show SMILES CS[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1cc2nc[nH]c(=O)c2[nH]1 |r|
Show InChI InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50330390
PNG
(5'-methylthio-immucillin-H | CHEMBL1275659)
Show SMILES CS[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1cc2nc[nH]c(=O)c2[nH]1 |r|
Show InChI InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
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303n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human PNP


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Uridine phosphorylase (UPase)


(Homo sapiens (Human))
BDBM50078082
PNG
(5-(3-Benzyloxy-benzyl)-pyrimidine-2,4,6-trione | C...)
Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1Cc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C18H16N2O4/c21-16-15(17(22)20-18(23)19-16)10-13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H3,19,20,21,22,23)
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2.30E+3n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human uridine phosphorylase


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330388
PNG
(3-((2-Pyrrolidine-1-yl)-ethyl)uracil | CHEMBL12757...)
Show SMILES O=c1cc[nH]c(=O)n1CCN1CCCC1
Show InChI InChI=1S/C10H15N3O2/c14-9-3-4-11-10(15)13(9)8-7-12-5-1-2-6-12/h3-4H,1-2,5-8H2,(H,11,15)
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6.00E+3n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400466
PNG
(CHEMBL2178479)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19N5O7/c1-9-8-21(17(26)20-15(9)24)14-6-12(23)13(29-14)7-18-16(25)19-10-2-4-11(5-3-10)22(27)28/h2-5,8,12-14,23H,6-7H2,1H3,(H2,18,19,25)(H,20,24,26)/t12-,13+,14-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400445
PNG
(CHEMBL2179048)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19N5O7/c1-9-8-21(17(26)20-15(9)24)14-6-12(23)13(29-14)7-18-16(25)19-10-2-4-11(5-3-10)22(27)28/h2-5,8,12-14,23H,6-7H2,1H3,(H2,18,19,25)(H,20,24,26)/t12-,13+,14+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400454
PNG
(CHEMBL2179039)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14+/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400452
PNG
(CHEMBL2179041)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19BrN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14+/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50359622
PNG
(CHEMBL1928432)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330394
PNG
(1-((2-Pyrrolidine-1-yl)-ethyl)uracil | CHEMBL12756...)
Show SMILES O=c1ccn(CCN2CCCC2)c(=O)[nH]1
Show InChI InChI=1S/C10H15N3O2/c14-9-3-6-13(10(15)11-9)8-7-12-4-1-2-5-12/h3,6H,1-2,4-5,7-8H2,(H,11,14,15)
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2.70E+4n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400446
PNG
(CHEMBL2179047)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14+/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400455
PNG
(CHEMBL2179038)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc(Cl)c3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-3-10(18)5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50223806
PNG
(CHEMBL392137 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14-/m0/s1
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3.10E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400451
PNG
(CHEMBL2179042)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19BrN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14+/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400453
PNG
(CHEMBL2179040)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14+/m0/s1
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3.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400447
PNG
(CHEMBL2179046)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)C(C)(C)C)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17+/m0/s1
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4.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400448
PNG
(CHEMBL2179045)
Show SMILES COc1ccc(NC(=O)NC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)cc1 |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-3-5-12(27-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400456
PNG
(CHEMBL2179037)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3Cl)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-5-3-2-4-10(11)18/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14+/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330395
PNG
(1-((3-Pyrrolidine-1-yl)-propyl)uracil | CHEMBL1275...)
Show SMILES O=c1ccn(CCCN2CCCC2)c(=O)[nH]1
Show InChI InChI=1S/C11H17N3O2/c15-10-4-9-14(11(16)12-10)8-3-7-13-5-1-2-6-13/h4,9H,1-3,5-8H2,(H,12,15,16)
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5.90E+4n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400457
PNG
(CHEMBL2179036)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H20N4O5/c1-10-9-21(17(25)20-15(10)23)14-7-12(22)13(26-14)8-18-16(24)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,24)(H,20,23,25)/t12-,13+,14+/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400459
PNG
(CHEMBL2179034)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)NCc3ccccc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H22N4O5/c1-11-10-22(18(26)21-16(11)24)15-7-13(23)14(27-15)9-20-17(25)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
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6.40E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400471
PNG
(CHEMBL2178506)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19BrN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
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6.50E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400449
PNG
(CHEMBL2179044)
Show SMILES COc1cccc(NC(=O)NC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)c1 |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-4-3-5-12(6-11)27-2/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
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6.90E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330389
PNG
(3-((2-(l-Prolinol)-1-yl)-ethyl)uracil | CHEMBL1275...)
Show SMILES OC[C@@H]1CCCN1CCn1c(=O)cc[nH]c1=O |r|
Show InChI InChI=1S/C11H17N3O3/c15-8-9-2-1-5-13(9)6-7-14-10(16)3-4-12-11(14)17/h3-4,9,15H,1-2,5-8H2,(H,12,17)/t9-/m0/s1
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7.50E+4n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50223798
PNG
(CHEMBL391451 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14-/m0/s1
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8.80E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50223805
PNG
(CHEMBL442081 | N'-(4-chlorophenyl)-N-(5'-deoxy-alp...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
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9.00E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330397
PNG
(1-((4-Pyrrolidine-1-yl)-butyl)uracil | CHEMBL12757...)
Show SMILES O=c1ccn(CCCCN2CCCC2)c(=O)[nH]1
Show InChI InChI=1S/C12H19N3O2/c16-11-5-10-15(12(17)13-11)9-4-3-8-14-6-1-2-7-14/h5,10H,1-4,6-9H2,(H,13,16,17)
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1.05E+5n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400474
PNG
(CHEMBL2178504)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc(Cl)c3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-3-10(18)5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
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1.06E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400450
PNG
(CHEMBL2179043)
Show SMILES COc1ccccc1NC(=O)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-12(23)14(28-15)8-19-17(25)20-11-5-3-4-6-13(11)27-2/h3-6,9,12,14-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t12-,14+,15+/m0/s1
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1.07E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330398
PNG
(1-((4-(l-Prolinol)-1-yl)-butyl)uracil | CHEMBL1275...)
Show SMILES OC[C@@H]1CCCN1CCCCn1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H21N3O3/c17-10-11-4-3-8-15(11)6-1-2-7-16-9-5-12(18)14-13(16)19/h5,9,11,17H,1-4,6-8,10H2,(H,14,18,19)/t11-/m0/s1
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1.13E+5n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400473
PNG
(CHEMBL2177119)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
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1.14E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400468
PNG
(CHEMBL2178477)
Show SMILES COc1ccc(NC(=O)NC[C@H]2O[C@@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)cc1 |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-3-5-12(27-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15-/m0/s1
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1.32E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330396
PNG
(1-((3-(l-Prolinol)-1-yl)-propyl)uracil | CHEMBL127...)
Show SMILES OC[C@@H]1CCCN1CCCn1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H19N3O3/c16-9-10-3-1-5-14(10)6-2-7-15-8-4-11(17)13-12(15)18/h4,8,10,16H,1-3,5-7,9H2,(H,13,17,18)/t10-/m0/s1
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1.36E+5n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400470
PNG
(CHEMBL2178507)
Show SMILES COc1ccccc1NC(=O)NC[C@H]1O[C@@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-12(23)14(28-15)8-19-17(25)20-11-5-3-4-6-13(11)27-2/h3-6,9,12,14-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t12-,14+,15-/m0/s1
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1.38E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400469
PNG
(CHEMBL2178508)
Show SMILES COc1cccc(NC(=O)NC[C@H]2O[C@@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)c1 |r|
Show InChI InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-4-3-5-12(6-11)27-2/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15-/m0/s1
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1.59E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400476
PNG
(CHEMBL2178502)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H20N4O5/c1-10-9-21(17(25)20-15(10)23)14-7-12(22)13(26-14)8-18-16(24)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,24)(H,20,23,25)/t12-,13+,14-/m0/s1
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1.66E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400467
PNG
(CHEMBL2178478)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)C(C)(C)C)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17-/m0/s1
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1.67E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400478
PNG
(CHEMBL2178500)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)NCc3ccccc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H22N4O5/c1-11-10-22(18(26)21-16(11)24)15-7-13(23)14(27-15)9-20-17(25)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15-/m0/s1
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1.98E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400460
PNG
(CHEMBL2179033)
Show SMILES CCOC(=O)CCNC(=O)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H24N4O7/c1-3-26-13(22)4-5-17-15(24)18-7-11-10(21)6-12(27-11)20-8-9(2)14(23)19-16(20)25/h8,10-12,21H,3-7H2,1-2H3,(H2,17,18,24)(H,19,23,25)/t10-,11+,12+/m0/s1
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2.01E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400475
PNG
(CHEMBL2178503)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3Cl)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-5-3-2-4-10(11)18/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
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2.05E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400458
PNG
(CHEMBL2179035)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccnc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H19N5O5/c1-9-8-21(16(25)20-14(9)23)13-5-11(22)12(26-13)7-18-15(24)19-10-3-2-4-17-6-10/h2-4,6,8,11-13,22H,5,7H2,1H3,(H2,18,19,24)(H,20,23,25)/t11-,12+,13+/m0/s1
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2.22E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400462
PNG
(CHEMBL2179031)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H18N4O7/c1-9-8-20(17(25)19-15(9)23)14-6-12(22)13(28-14)7-18-16(24)10-2-4-11(5-3-10)21(26)27/h2-5,8,12-14,22H,6-7H2,1H3,(H,18,24)(H,19,23,25)/t12-,13+,14+/m0/s1
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3.02E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400482
PNG
(CHEMBL2178496)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)c3ccc4ccccc4c3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C21H21N3O5/c1-12-11-24(21(28)23-19(12)26)18-9-16(25)17(29-18)10-22-20(27)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,11,16-18,25H,9-10H2,1H3,(H,22,27)(H,23,26,28)/t16-,17+,18-/m0/s1
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5.41E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400481
PNG
(CHEMBL2178497)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)C3=CCC(C=C3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r,c:17,t:13|
Show InChI InChI=1S/C17H20N4O7/c1-9-8-20(17(25)19-15(9)23)14-6-12(22)13(28-14)7-18-16(24)10-2-4-11(5-3-10)21(26)27/h2-4,8,11-14,22H,5-7H2,1H3,(H,18,24)(H,19,23,25)/t11?,12-,13+,14-/m0/s1
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5.41E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400461
PNG
(CHEMBL2179032)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNCC3=CCC(C=C3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r,c:16,t:12|
Show InChI InChI=1S/C17H22N4O6/c1-10-9-20(17(24)19-16(10)23)15-6-13(22)14(27-15)8-18-7-11-2-4-12(5-3-11)21(25)26/h2-4,9,12-15,18,22H,5-8H2,1H3,(H,19,23,24)/t12?,13-,14+,15+/m0/s1
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7.42E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400465
PNG
(CHEMBL2178509)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H18N4O8S/c1-9-8-19(16(23)18-15(9)22)14-6-12(21)13(28-14)7-17-29(26,27)11-4-2-10(3-5-11)20(24)25/h2-5,8,12-14,17,21H,6-7H2,1H3,(H,18,22,23)/t12-,13+,14+/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50400464
PNG
(CHEMBL2178510)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H21N3O6S/c1-12-11-23(20(26)22-19(12)25)18-9-16(24)17(29-18)10-21-30(27,28)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,11,16-18,21,24H,9-10H2,1H3,(H,22,25,26)/t16-,17+,18+/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair
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