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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Aspartic protease PM4' AND taxid = 5855   
Target
(Institution)
LigandTarget
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
Aspartic protease PM4


(Plasmodium vivax)
BDBM50299000
PNG
((B)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35-/m1/s1
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120n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50298995
PNG
((R)-3-((S)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35+/m1/s1
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160n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50298999
PNG
((A)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35+/m1/s1
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160n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50298996
PNG
((R)-3-((R)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35-/m1/s1
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190n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50298998
PNG
((S)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36-/m1/s1
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340n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50299002
PNG
((R)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36+/m1/s1
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370n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50298997
PNG
((S)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36+/m1/s1
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390n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aspartic protease PM4


(Plasmodium vivax)
BDBM50299003
PNG
((R)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair