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Compile Data Set for Download or QSAR

Found 289 hits with Last Name = 'cui' and Initial = 'h'   
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
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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3.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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15n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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15n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-6-tagged recombinant human PAK1 using peptide substrate


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448778
PNG
(CHEMBL3128052)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1ccc2nc(C)n(-c3ncnc(N)n3)c2c1 |r|
Show InChI InChI=1S/C19H17N7O2/c1-11-8-16(25-28-11)19(3,27)7-6-13-4-5-14-15(9-13)26(12(2)23-14)18-22-10-21-17(20)24-18/h4-5,8-10,27H,1-3H3,(H2,20,21,22,24)/t19-/m1/s1
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32n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101536
PNG
(CHEMBL3128043 | US8530494, 203 | US8530652, 114 | ...)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)[nH]nc2C1(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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36n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-6-tagged recombinant human PAK4 using peptide substrate


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50030100
PNG
(CHEMBL3343652)
Show SMILES NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
Show InChI InChI=1S/C23H17N3O3/c24-22(27)16-12-17(14-25-13-16)29-21-11-5-8-18-19(21)9-4-10-20(18)26-23(28)15-6-2-1-3-7-15/h1-14H,(H2,24,27)(H,26,28)
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45n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Competitive inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using varying (Ac)...


J Med Chem 57: 8340-57 (2014)


Article DOI: 10.1021/jm500777s
BindingDB Entry DOI: 10.7270/Q2KK9DDH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448775
PNG
(CHEMBL3128055)
Show SMILES CCNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
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60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448780
PNG
(CHEMBL3128050)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
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68n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448773
PNG
(CHEMBL3128057)
Show SMILES CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C16H15N5O/c1-16(2,22)7-5-11-3-4-12-10-19-21(13(12)9-11)14-6-8-18-15(17)20-14/h3-4,6,8-10,22H,1-2H3,(H2,17,18,20)
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120n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50030100
PNG
(CHEMBL3343652)
Show SMILES NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
Show InChI InChI=1S/C23H17N3O3/c24-22(27)16-12-17(14-25-13-16)29-21-11-5-8-18-19(21)9-4-10-20(18)26-23(28)15-6-2-1-3-7-15/h1-14H,(H2,24,27)(H,26,28)
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131n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK(Ac)-AMC substra...


J Med Chem 57: 8340-57 (2014)


Article DOI: 10.1021/jm500777s
BindingDB Entry DOI: 10.7270/Q2KK9DDH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448772
PNG
(CHEMBL3128041)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C19H22N6O2/c1-19(2,26)8-6-13-4-5-14-15(12-13)25(16-7-9-21-17(20)24-16)18(23-14)22-10-11-27-3/h4-5,7,9,12,26H,10-11H2,1-3H3,(H,22,23)(H2,20,21,24)
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140n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50030100
PNG
(CHEMBL3343652)
Show SMILES NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
Show InChI InChI=1S/C23H17N3O3/c24-22(27)16-12-17(14-25-13-16)29-21-11-5-8-18-19(21)9-4-10-20(18)26-23(28)15-6-2-1-3-7-15/h1-14H,(H2,24,27)(H,26,28)
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165n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Non-competitive inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK...


J Med Chem 57: 8340-57 (2014)


Article DOI: 10.1021/jm500777s
BindingDB Entry DOI: 10.7270/Q2KK9DDH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448779
PNG
(CHEMBL3128051)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@]1(O)C[C@@H]2CC[C@H]1C2 |r|
Show InChI InChI=1S/C20H20N6O/c1-12-24-16-5-3-13(6-7-20(27)10-14-2-4-15(20)8-14)9-17(16)26(12)19-23-11-22-18(21)25-19/h3,5,9,11,14-15,27H,2,4,8,10H2,1H3,(H2,21,22,23,25)/t14-,15+,20-/m1/s1
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190n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
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
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448770
PNG
(CHEMBL3128044)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C16H16N6O/c1-10-20-12-5-4-11(6-7-16(2,3)23)8-13(12)22(10)15-19-9-18-14(17)21-15/h4-5,8-9,23H,1-3H3,(H2,17,18,19,21)
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500n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448777
PNG
(CHEMBL3128053)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1nccs1 |r|
Show InChI InChI=1S/C18H15N7OS/c1-11-23-13-4-3-12(5-6-18(2,26)15-20-7-8-27-15)9-14(13)25(11)17-22-10-21-16(19)24-17/h3-4,7-10,26H,1-2H3,(H2,19,21,22,24)/t18-/m1/s1
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600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448769
PNG
(CHEMBL3128047)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CC1CC1
Show InChI InChI=1S/C19H20N6O/c1-12-23-15-6-5-13(7-8-19(2,26)10-14-3-4-14)9-16(15)25(12)18-22-11-21-17(20)24-18/h5-6,9,11,14,26H,3-4,10H2,1-2H3,(H2,20,21,22,24)
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670n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448774
PNG
(CHEMBL3128056)
Show SMILES CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1
Show InChI InChI=1S/C16H15N5O/c1-16(2,22)6-5-11-3-4-12-9-20-21(13(12)7-11)15-8-14(17)18-10-19-15/h3-4,7-10,22H,1-2H3,(H2,17,18,19)
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1.30E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
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
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448776
PNG
(CHEMBL3128054)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)c1ncccn1
Show InChI InChI=1S/C19H16N8O/c1-12-25-14-5-4-13(6-7-19(2,28)16-21-8-3-9-22-16)10-15(14)27(12)18-24-11-23-17(20)26-18/h3-5,8-11,28H,1-2H3,(H2,20,23,24,26)
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>2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448782
PNG
(CHEMBL3128048)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)COC1
Show InChI InChI=1S/C16H14N6O2/c1-10-20-12-3-2-11(4-5-16(23)7-24-8-16)6-13(12)22(10)15-19-9-18-14(17)21-15/h2-3,6,9,23H,7-8H2,1H3,(H2,17,18,19,21)
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>2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448783
PNG
(CHEMBL3128046)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CO
Show InChI InChI=1S/C16H16N6O2/c1-10-20-12-4-3-11(5-6-16(2,24)8-23)7-13(12)22(10)15-19-9-18-14(17)21-15/h3-4,7,9,23-24H,8H2,1-2H3,(H2,17,18,19,21)
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>2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448781
PNG
(CHEMBL3128049)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCOC1
Show InChI InChI=1S/C18H18N6O2/c1-12-22-14-4-3-13(5-7-18(25)6-2-8-26-10-18)9-15(14)24(12)17-21-11-20-16(19)23-17/h3-4,9,11,25H,2,6,8,10H2,1H3,(H2,19,20,21,23)
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>2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448771
PNG
(CHEMBL3128042)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
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2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50448784
PNG
(CHEMBL3128045)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)CO
Show InChI InChI=1S/C17H18N6O/c1-11-21-13-5-4-12(6-7-17(2,3)9-24)8-14(13)23(11)16-20-10-19-15(18)22-16/h4-5,8,10,24H,9H2,1-3H3,(H2,18,19,20,22)
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>2.90E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubat...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448784
PNG
(CHEMBL3128045)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)CO
Show InChI InChI=1S/C17H18N6O/c1-11-21-13-5-4-12(6-7-17(2,3)9-24)8-14(13)23(11)16-20-10-19-15(18)22-16/h4-5,8,10,24H,9H2,1-3H3,(H2,18,19,20,22)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448783
PNG
(CHEMBL3128046)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CO
Show InChI InChI=1S/C16H16N6O2/c1-10-20-12-4-3-11(5-6-16(2,24)8-23)7-13(12)22(10)15-19-9-18-14(17)21-15/h3-4,7,9,23-24H,8H2,1-2H3,(H2,17,18,19,21)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448769
PNG
(CHEMBL3128047)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)CC1CC1
Show InChI InChI=1S/C19H20N6O/c1-12-23-15-6-5-13(7-8-19(2,26)10-14-3-4-14)9-16(15)25(12)18-22-11-21-17(20)24-18/h5-6,9,11,14,26H,3-4,10H2,1-2H3,(H2,20,21,22,24)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448782
PNG
(CHEMBL3128048)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)COC1
Show InChI InChI=1S/C16H14N6O2/c1-10-20-12-3-2-11(4-5-16(23)7-24-8-16)6-13(12)22(10)15-19-9-18-14(17)21-15/h2-3,6,9,23H,7-8H2,1H3,(H2,17,18,19,21)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448781
PNG
(CHEMBL3128049)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCOC1
Show InChI InChI=1S/C18H18N6O2/c1-12-22-14-4-3-13(5-7-18(25)6-2-8-26-10-18)9-15(14)24(12)17-21-11-20-16(19)23-17/h3-4,9,11,25H,2,6,8,10H2,1H3,(H2,19,20,21,23)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448780
PNG
(CHEMBL3128050)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448779
PNG
(CHEMBL3128051)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@]1(O)C[C@@H]2CC[C@H]1C2 |r|
Show InChI InChI=1S/C20H20N6O/c1-12-24-16-5-3-13(6-7-20(27)10-14-2-4-15(20)8-14)9-17(16)26(12)19-23-11-22-18(21)25-19/h3,5,9,11,14-15,27H,2,4,8,10H2,1H3,(H2,21,22,23,25)/t14-,15+,20-/m1/s1
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448778
PNG
(CHEMBL3128052)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1ccc2nc(C)n(-c3ncnc(N)n3)c2c1 |r|
Show InChI InChI=1S/C19H17N7O2/c1-11-8-16(25-28-11)19(3,27)7-6-13-4-5-14-15(9-13)26(12(2)23-14)18-22-10-21-17(20)24-18/h4-5,8-10,27H,1-3H3,(H2,20,21,22,24)/t19-/m1/s1
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448776
PNG
(CHEMBL3128054)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(O)c1ncccn1
Show InChI InChI=1S/C19H16N8O/c1-12-25-14-5-4-13(6-7-19(2,28)16-21-8-3-9-22-16)10-15(14)27(12)18-24-11-23-17(20)26-18/h3-5,8-11,28H,1-2H3,(H2,20,23,24,26)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448775
PNG
(CHEMBL3128055)
Show SMILES CCNc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448774
PNG
(CHEMBL3128056)
Show SMILES CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1
Show InChI InChI=1S/C16H15N5O/c1-16(2,22)6-5-11-3-4-12-9-20-21(13(12)7-11)15-8-14(17)18-10-19-15/h3-4,7-10,22H,1-2H3,(H2,17,18,19)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448773
PNG
(CHEMBL3128057)
Show SMILES CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C16H15N5O/c1-16(2,22)7-5-11-3-4-12-10-19-21(13(12)9-11)14-6-8-18-15(17)20-14/h3-4,6,8-10,22H,1-2H3,(H2,17,18,20)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448772
PNG
(CHEMBL3128041)
Show SMILES COCCNc1nc2ccc(cc2n1-c1ccnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C19H22N6O2/c1-19(2,26)8-6-13-4-5-14-15(12-13)25(16-7-9-21-17(20)24-16)18(23-14)22-10-11-27-3/h4-5,7,9,12,26H,10-11H2,1-3H3,(H,22,23)(H2,20,21,24)
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50448777
PNG
(CHEMBL3128053)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#C[C@@](C)(O)c1nccs1 |r|
Show InChI InChI=1S/C18H15N7OS/c1-11-23-13-4-3-12(5-6-18(2,26)15-20-7-8-27-15)9-14(13)25(11)17-22-10-21-16(19)24-17/h3-4,7-10,26H,1-2H3,(H2,19,21,22,24)/t18-/m1/s1
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>4.50E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
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)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

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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))
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))
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))
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
PAK1


(Homo sapiens (Human))
BDBM50448770
PNG
(CHEMBL3128044)
Show SMILES Cc1nc2ccc(cc2n1-c1ncnc(N)n1)C#CC(C)(C)O
Show InChI InChI=1S/C16H16N6O/c1-10-20-12-5-4-11(6-7-16(2,3)23)8-13(12)22(10)15-19-9-18-14(17)21-15/h4-5,8-9,23H,1-3H3,(H2,17,18,19,21)
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1.53E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate pr...


J Med Chem 57: 1033-45 (2014)


Article DOI: 10.1021/jm401768t
BindingDB Entry DOI: 10.7270/Q2F47QNW
More data for this
Ligand-Target Pair
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