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PubMed code 20634066

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Plasmepsin II


(Plasmodium falciparum)		BDBM50323469
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(m...)
Show SMILES CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasmepsin II


(Plasmodium falciparum)		BDBM50323472
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-aminoethyl)(ethyl)amino...)
Show SMILES CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-6-43(17-16-40)28-18-24(2)35(25(3)19-28)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,45,47H,6,16-17,20-23,40H2,1-5H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasmepsin II


(Plasmodium falciparum)		BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323470
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-(ethylamino)ethylamino)-...)
Show SMILES CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-6-40-16-17-41-28-18-24(2)35(25(3)19-28)50-22-32(46)42-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)43-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40-41,45,47H,6,16-17,20-23H2,1-5H3,(H,42,46)(H,43,48)/t30-,31+,33-,34-,36+/m0/s1
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 0.680n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323468
PNG
((R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(methyl(2-(met...)
Show SMILES CNCCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-24-18-28(43(6)17-16-40-5)19-25(2)35(24)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(3,4)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40,45,47H,16-17,20-23H2,1-6H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323473
PNG
((R)-3-((2S,3S)-3-(2-(4-(ethyl(2-(ethylamino)ethyl)...)
Show SMILES CCNCCN(CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C41H55N5O6S/c1-7-42-18-19-45(8-2)30-20-26(3)37(27(4)21-30)52-24-34(48)43-32(22-28-14-10-9-11-15-28)36(49)40(51)46-25-53-41(5,6)38(46)39(50)44-35-31-17-13-12-16-29(31)23-33(35)47/h9-17,20-21,32-33,35-36,38,42,47,49H,7-8,18-19,22-25H2,1-6H3,(H,43,48)(H,44,50)/t32-,33+,35-,36-,38+/m0/s1
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 4.20n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323471
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-(diethylamino)ethylamino...)
Show SMILES CCN(CC)CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C41H55N5O6S/c1-7-45(8-2)19-18-42-30-20-26(3)37(27(4)21-30)52-24-34(48)43-32(22-28-14-10-9-11-15-28)36(49)40(51)46-25-53-41(5,6)38(46)39(50)44-35-31-17-13-12-16-29(31)23-33(35)47/h9-17,20-21,32-33,35-36,38,42,47,49H,7-8,18-19,22-25H2,1-6H3,(H,43,48)(H,44,50)/t32-,33+,35-,36-,38+/m0/s1
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 5.10n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323464
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-aminoethylamino)-2,6-dim...)
Show SMILES Cc1cc(NCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C37H47N5O6S/c1-22-16-26(39-15-14-38)17-23(2)33(22)48-20-30(44)40-28(18-24-10-6-5-7-11-24)32(45)36(47)42-21-49-37(3,4)34(42)35(46)41-31-27-13-9-8-12-25(27)19-29(31)43/h5-13,16-17,28-29,31-32,34,39,43,45H,14-15,18-21,38H2,1-4H3,(H,40,44)(H,41,46)/t28-,29+,31-,32-,34+/m0/s1
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 6.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323467
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-aminoethyl)(methyl)amin...)
Show SMILES CN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C38H49N5O6S/c1-23-17-27(42(5)16-15-39)18-24(2)34(23)49-21-31(45)40-29(19-25-11-7-6-8-12-25)33(46)37(48)43-22-50-38(3,4)35(43)36(47)41-32-28-14-10-9-13-26(28)20-30(32)44/h6-14,17-18,29-30,32-33,35,44,46H,15-16,19-22,39H2,1-5H3,(H,40,45)(H,41,47)/t29-,30+,32-,33-,35+/m0/s1
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 8.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323465
PNG
((R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(2-(methylamin...)
Show SMILES CNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C38H49N5O6S/c1-23-17-27(40-16-15-39-5)18-24(2)34(23)49-21-31(45)41-29(19-25-11-7-6-8-12-25)33(46)37(48)43-22-50-38(3,4)35(43)36(47)42-32-28-14-10-9-13-26(28)20-30(32)44/h6-14,17-18,29-30,32-33,35,39-40,44,46H,15-16,19-22H2,1-5H3,(H,41,45)(H,42,47)/t29-,30+,32-,33-,35+/m0/s1
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 9.10n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50273749
PNG
((R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(pyridin-2-ylm...)
Show SMILES Cc1cc(NCc2ccccn2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C41H47N5O6S/c1-25-18-30(43-22-29-15-10-11-17-42-29)19-26(2)37(25)52-23-34(48)44-32(20-27-12-6-5-7-13-27)36(49)40(51)46-24-53-41(3,4)38(46)39(50)45-35-31-16-9-8-14-28(31)21-33(35)47/h5-19,32-33,35-36,38,43,47,49H,20-24H2,1-4H3,(H,44,48)(H,45,50)/t32-,33+,35-,36-,38+/m0/s1
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 10n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323474
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(diethylamino)ethyl)(et...)
Show SMILES CCN(CC)CCN(CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C43H59N5O6S/c1-8-46(9-2)20-21-47(10-3)32-22-28(4)39(29(5)23-32)54-26-36(50)44-34(24-30-16-12-11-13-17-30)38(51)42(53)48-27-55-43(6,7)40(48)41(52)45-37-33-19-15-14-18-31(33)25-35(37)49/h11-19,22-23,34-35,37-38,40,49,51H,8-10,20-21,24-27H2,1-7H3,(H,44,50)(H,45,52)/t34-,35+,37-,38-,40+/m0/s1
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 10n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50323466
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-(dimethylamino)ethylamin...)
Show SMILES CN(C)CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-24-18-28(40-16-17-43(5)6)19-25(2)35(24)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(3,4)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40,45,47H,16-17,20-23H2,1-6H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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 17n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%