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Compile Data Set for Download or QSAR

Found 587 hits Enz. Inhib. hit(s) with Target = 'Plasmepsin 2'   
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 2


(Plasmodium falciparum)
BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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PubMed
0.560 -52.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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PubMed
2.20 -48.9n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8005
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)
Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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6 -46.5n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8011
PNG
((2R,3R,4R,5R)-N1,N6-Bis[(1S,2R)-2-hydroxy-1-indany...)
Show SMILES COC(=O)\C=C\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\C=C\C(=O)OC)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H44N2O12/c1-49-29(43)17-5-3-11-19-51-35(37(47)39-31-25-15-9-7-13-23(25)21-27(31)41)33(45)34(46)36(52-20-12-4-6-18-30(44)50-2)38(48)40-32-26-16-10-8-14-24(26)22-28(32)42/h3-18,27-28,31-36,41-42,45-46H,19-22H2,1-2H3,(H,39,47)(H,40,48)/b11-3+,12-4+,17-5+,18-6+/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
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PubMed
8.90 -45.5n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7988
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
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PubMed
10 -45.2n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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PubMed
11 -45.0n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8006
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2,4-dimethoxypyrim...)
Show SMILES COc1ncc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2cnc(OC)nc2OC)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(OC)n1
Show InChI InChI=1S/C42H48N6O12/c1-55-39-25(21-43-41(47-39)57-3)13-9-17-59-35(37(53)45-31-27-15-7-5-11-23(27)19-29(31)49)33(51)34(52)36(38(54)46-32-28-16-8-6-12-24(28)20-30(32)50)60-18-10-14-26-22-44-42(58-4)48-40(26)56-2/h5-16,21-22,29-36,49-52H,17-20H2,1-4H3,(H,45,53)(H,46,54)/b13-9+,14-10+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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13 -44.6n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8007
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2H-1,3-benzodioxol...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C44H44N2O12/c47-31-21-27-9-1-3-11-29(27)37(31)45-43(51)41(53-17-5-7-25-13-15-33-35(19-25)57-23-55-33)39(49)40(50)42(44(52)46-38-30-12-4-2-10-28(30)22-32(38)48)54-18-6-8-26-14-16-34-36(20-26)58-24-56-34/h1-16,19-20,31-32,37-42,47-50H,17-18,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t31-,32-,37+,38+,39-,40-,41-,42-/m1/s1
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14 -44.4n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8010
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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15 -44.2n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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15 -44.2n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8008
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O8S2/c41-29-19-25-9-1-3-11-27(25)31(29)39-37(45)35(47-15-5-7-23-13-17-49-21-23)33(43)34(44)36(48-16-6-8-24-14-18-50-22-24)38(46)40-32-28-12-4-2-10-26(28)20-30(32)42/h1-14,17-18,21-22,29-36,41-44H,15-16,19-20H2,(H,39,45)(H,40,46)/b7-5+,8-6+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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15 -44.2n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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25 -43.0n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7981
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-[2-...)
Show SMILES COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
Show InChI InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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29 -42.6n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8002
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C42H44N2O8/c45-33-25-29-19-7-9-21-31(29)35(33)43-41(49)39(51-23-11-17-27-13-3-1-4-14-27)37(47)38(48)40(52-24-12-18-28-15-5-2-6-16-28)42(50)44-36-32-22-10-8-20-30(32)26-34(36)46/h1-22,33-40,45-48H,23-26H2,(H,43,49)(H,44,50)/b17-11+,18-12+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
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29 -42.6n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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30 -42.5n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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41 -41.7n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8092
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C37H48N4O4/c1-25(2)34(41-36(44)30-16-10-5-11-17-30)37(45)40-31(22-26-12-6-3-7-13-26)33(42)24-39-32(35(38)43)23-27-18-20-29(21-19-27)28-14-8-4-9-15-28/h3-4,6-9,12-15,18-21,25,30-34,39,42H,5,10-11,16-17,22-24H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t31-,32-,33-,34-/m0/s1
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43 -41.6n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7975
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O6/c1-19(2)17-25(29(33)41)37-30(42)21(5)35-27(40)18-26(39)23(15-14-22-11-7-6-8-12-22)36-32(44)28(20(3)4)38-31(43)24-13-9-10-16-34-24/h6-13,16,19-21,23,25-26,28,39H,14-15,17-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,42)(H,38,43)/t21-,23-,25-,26-,28-/m0/s1
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46 -41.5n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
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47 -41.4n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8094
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C35H40N4O5/c1-23(2)32(39-34(42)28-17-18-44-22-28)35(43)38-29(19-24-9-5-3-6-10-24)31(40)21-37-30(33(36)41)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h3-18,22-23,29-32,37,40H,19-21H2,1-2H3,(H2,36,41)(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1
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57 -40.9n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8003
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-fluorophenyl)pro...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C42H42F2N2O8/c43-29-17-13-25(14-18-29)7-5-21-53-39(41(51)45-35-31-11-3-1-9-27(31)23-33(35)47)37(49)38(50)40(54-22-6-8-26-15-19-30(44)20-16-26)42(52)46-36-32-12-4-2-10-28(32)24-34(36)48/h1-20,33-40,47-50H,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
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59 -40.8n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8095
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CCCc1c(cnn1-c1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C43H50N6O4/c1-4-14-38-35(27-46-49(38)34-19-12-7-13-20-34)42(52)48-40(29(2)3)43(53)47-36(25-30-15-8-5-9-16-30)39(50)28-45-37(41(44)51)26-31-21-23-33(24-22-31)32-17-10-6-11-18-32/h5-13,15-24,27,29,36-37,39-40,45,50H,4,14,25-26,28H2,1-3H3,(H2,44,51)(H,47,53)(H,48,52)/t36-,37-,39-,40-/m0/s1
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62 -40.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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68 -40.5n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8097
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)oc1C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C37H41F3N4O5/c1-22(2)32(44-35(47)28-18-23(3)49-33(28)37(38,39)40)36(48)43-29(19-24-10-6-4-7-11-24)31(45)21-42-30(34(41)46)20-25-14-16-27(17-15-25)26-12-8-5-9-13-26/h4-18,22,29-32,42,45H,19-21H2,1-3H3,(H2,41,46)(H,43,48)(H,44,47)/t29-,30-,31-,32-/m0/s1
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70 -40.4n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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74 -40.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM358
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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85 -40.0n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7987
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O
Show InChI InChI=1S/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/t16-,22-,23-,24-/m0/s1
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91 -39.8n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7998
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCC=C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCC=C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H36N2O8/c1-3-13-39-27(29(37)31-23-19-11-7-5-9-17(19)15-21(23)33)25(35)26(36)28(40-14-4-2)30(38)32-24-20-12-8-6-10-18(20)16-22(24)34/h3-12,21-28,33-36H,1-2,13-16H2,(H,31,37)(H,32,38)/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
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96 -39.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8098
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(cc2)-c2ccccc2)C(N)=O)c1OC
Show InChI InChI=1S/C39H46N4O6/c1-25(2)35(43-38(46)30-16-11-17-34(48-3)36(30)49-4)39(47)42-31(22-26-12-7-5-8-13-26)33(44)24-41-32(37(40)45)23-27-18-20-29(21-19-27)28-14-9-6-10-15-28/h5-21,25,31-33,35,41,44H,22-24H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,35-/m0/s1
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110 -39.3n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8099
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C39H39F5N4O4/c1-22(2)37(48-31(50)18-17-27-32(40)34(42)36(44)35(43)33(27)41)39(52)47-28(19-23-9-5-3-6-10-23)30(49)21-46-29(38(45)51)20-24-13-15-26(16-14-24)25-11-7-4-8-12-25/h3-18,22,28-30,37,46,49H,19-21H2,1-2H3,(H2,45,51)(H,47,52)(H,48,50)/b18-17+/t28-,29-,30-,37-/m0/s1
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120 -39.1n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8004
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES Cc1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(C)cc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C44H48N2O8/c1-27-15-19-29(20-16-27)9-7-23-53-41(43(51)45-37-33-13-5-3-11-31(33)25-35(37)47)39(49)40(50)42(54-24-8-10-30-21-17-28(2)18-22-30)44(52)46-38-34-14-6-4-12-32(34)26-36(38)48/h3-22,35-42,47-50H,23-26H2,1-2H3,(H,45,51)(H,46,52)/b9-7+,10-8+/t35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
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129 -38.9n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7989
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-diphenylacetylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1
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139 -38.7n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8084
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C35H42BrN5O4/c1-22(2)33(41-32(43)17-14-25-20-38-28-11-7-6-10-27(25)28)35(45)40-29(18-23-8-4-3-5-9-23)31(42)21-39-30(34(37)44)19-24-12-15-26(36)16-13-24/h3-13,15-16,20,22,29-31,33,38-39,42H,14,17-19,21H2,1-2H3,(H2,37,44)(H,40,45)(H,41,43)/t29-,30-,31-,33-/m0/s1
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140 -38.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8096
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)C=Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H42N6O4/c1-24(2)34(42-33(44)18-17-29-21-38-23-40-29)36(46)41-30(19-25-9-5-3-6-10-25)32(43)22-39-31(35(37)45)20-26-13-15-28(16-14-26)27-11-7-4-8-12-27/h3-18,21,23-24,30-32,34,39,43H,19-20,22H2,1-2H3,(H2,37,45)(H,38,40)(H,41,46)(H,42,44)/t30-,31-,32-,34-/m0/s1
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150 -38.6n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8009
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(3,5-dimethyl-1,2-o...)
Show SMILES Cc1noc(C)c1\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c1c(C)noc1C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H46N4O10/c1-21-27(23(3)53-43-21)15-9-17-51-37(39(49)41-33-29-13-7-5-11-25(29)19-31(33)45)35(47)36(48)38(52-18-10-16-28-22(2)44-54-24(28)4)40(50)42-34-30-14-8-6-12-26(30)20-32(34)46/h5-16,31-38,45-48H,17-20H2,1-4H3,(H,41,49)(H,42,50)/b15-9+,16-10+/t31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
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181 -38.1n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8093
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)c1cnc(C)cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H42N6O4/c1-23(2)33(42-35(45)31-21-38-24(3)20-39-31)36(46)41-29(18-25-10-6-4-7-11-25)32(43)22-40-30(34(37)44)19-26-14-16-28(17-15-26)27-12-8-5-9-13-27/h4-17,20-21,23,29-30,32-33,40,43H,18-19,22H2,1-3H3,(H2,37,44)(H,41,46)(H,42,45)/t29-,30-,32-,33-/m0/s1
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190 -38.0n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7980
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-(3-...)
Show SMILES COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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248 -37.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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256 -37.2n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8086
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CCCc1c(cnn1-c1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C37H45BrN6O4/c1-4-11-32-29(22-41-44(32)28-14-9-6-10-15-28)36(47)43-34(24(2)3)37(48)42-30(20-25-12-7-5-8-13-25)33(45)23-40-31(35(39)46)21-26-16-18-27(38)19-17-26/h5-10,12-19,22,24,30-31,33-34,40,45H,4,11,20-21,23H2,1-3H3,(H2,39,46)(H,42,48)(H,43,47)/t30-,31-,33-,34-/m0/s1
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260 -37.2n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7990
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-(3,3-diphenylpropio...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45BrN4O6/c1-23(2)18-30(35(38)45)41-36(46)24(3)39-34(44)20-32(42)31(22-47-21-25-14-16-28(37)17-15-25)40-33(43)19-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,23-24,29-32,42H,18-22H2,1-3H3,(H2,38,45)(H,39,44)(H,40,43)(H,41,46)/t24-,30-,31-,32-/m0/s1
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284 -37.0n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8082
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C31H43BrN4O4/c1-20(2)28(36-30(39)23-11-7-4-8-12-23)31(40)35-25(17-21-9-5-3-6-10-21)27(37)19-34-26(29(33)38)18-22-13-15-24(32)16-14-22/h3,5-6,9-10,13-16,20,23,25-28,34,37H,4,7-8,11-12,17-19H2,1-2H3,(H2,33,38)(H,35,40)(H,36,39)/t25-,26-,27-,28-/m0/s1
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490 -35.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8088
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)oc1C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C31H36BrF3N4O5/c1-17(2)26(39-29(42)22-13-18(3)44-27(22)31(33,34)35)30(43)38-23(14-19-7-5-4-6-8-19)25(40)16-37-24(28(36)41)15-20-9-11-21(32)12-10-20/h4-13,17,23-26,37,40H,14-16H2,1-3H3,(H2,36,41)(H,38,43)(H,39,42)/t23-,24-,25-,26-/m0/s1
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510 -35.6n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8025
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C30H36BrN5O4/c1-19(2)27(36-29(39)23-10-6-7-15-33-23)30(40)35-24(16-20-8-4-3-5-9-20)26(37)18-34-25(28(32)38)17-21-11-13-22(31)14-12-21/h3-15,19,24-27,34,37H,16-18H2,1-2H3,(H2,32,38)(H,35,40)(H,36,39)/t24-,25-,26-,27-/m0/s1
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540 -35.4n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
BindingDB Entry DOI: 10.7270/Q2N29V56
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8090
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C33H34BrF5N4O4/c1-17(2)31(43-25(45)13-12-21-26(35)28(37)30(39)29(38)27(21)36)33(47)42-22(14-18-6-4-3-5-7-18)24(44)16-41-23(32(40)46)15-19-8-10-20(34)11-9-19/h3-13,17,22-24,31,41,44H,14-16H2,1-2H3,(H2,40,46)(H,42,47)(H,43,45)/b13-12+/t22-,23-,24-,31-/m0/s1
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660 -34.9n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8091
PNG
((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...)
Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1
Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1
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690 -34.8n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8089
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1OC
Show InChI InChI=1S/C33H41BrN4O6/c1-20(2)29(38-32(41)24-11-8-12-28(43-3)30(24)44-4)33(42)37-25(17-21-9-6-5-7-10-21)27(39)19-36-26(31(35)40)18-22-13-15-23(34)16-14-22/h5-16,20,25-27,29,36,39H,17-19H2,1-4H3,(H2,35,40)(H,37,42)(H,38,41)/t25-,26-,27-,29-/m0/s1
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810 -34.4n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8087
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)C=Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C30H37BrN6O4/c1-19(2)28(37-27(39)13-12-23-16-33-18-35-23)30(41)36-24(14-20-6-4-3-5-7-20)26(38)17-34-25(29(32)40)15-21-8-10-22(31)11-9-21/h3-13,16,18-19,24-26,28,34,38H,14-15,17H2,1-2H3,(H2,32,40)(H,33,35)(H,36,41)(H,37,39)/t24-,25-,26-,28-/m0/s1
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1.10E+3 -33.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8083
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1cnc(C)cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C30H37BrN6O4/c1-18(2)27(37-29(40)25-16-33-19(3)15-34-25)30(41)36-23(13-20-7-5-4-6-8-20)26(38)17-35-24(28(32)39)14-21-9-11-22(31)12-10-21/h4-12,15-16,18,23-24,26-27,35,38H,13-14,17H2,1-3H3,(H2,32,39)(H,36,41)(H,37,40)/t23-,24-,26-,27-/m0/s1
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1.10E+3 -33.7n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8085
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C29H35BrN4O5/c1-18(2)26(34-28(37)21-12-13-39-17-21)29(38)33-23(14-19-6-4-3-5-7-19)25(35)16-32-24(27(31)36)15-20-8-10-22(30)11-9-20/h3-13,17-18,23-26,32,35H,14-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
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1.20E+3 -33.5n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8022
PNG
((2S)-N-[(2S,3S)-4-{[(S)-carbamoyl(phenyl)methyl]am...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1S/C29H35N5O4/c1-19(2)25(34-28(37)22-15-9-10-16-31-22)29(38)33-23(17-20-11-5-3-6-12-20)24(35)18-32-26(27(30)36)21-13-7-4-8-14-21/h3-16,19,23-26,32,35H,17-18H2,1-2H3,(H2,30,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
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>2.00E+3>-32.2n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
BindingDB Entry DOI: 10.7270/Q2N29V56
More data for this
Ligand-Target Pair
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