Compile Data Set for Download or QSAR
Found 9 Enz. Inhib. hit(s) with all data for entry = 50035389
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50146524((S)-3-(S)-Hydroxy-4-{(S)-3-methyl-2-[2-(naphthalen...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O5/c1-4-6-18-34-30(38)21-29(37)28(19-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)22-41-27-17-16-25-14-10-11-15-26(25)20-27/h7-17,20,23,28-29,32,37H,4-6,18-19,21-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23?,28-,29-,32-/m0/s1
Affinity DataKi:  110nMAssay Description:In vitro binding affinity towards Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50223627(CHEMBL3215350)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H45N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25-,26-,29-/m0/s1
Affinity DataKi:  180nMAssay Description:In vitro binding affinity towards Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50366912(CHEMBL1790774)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@H](C)CC
Show InChI InChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48+,50-,51+,53+/m1/s1
Affinity DataIC50: 0.590nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50366909(CHEMBL1790773)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(ccc2c1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
Show InChI InChI=1S/C57H85N9O8/c1-10-12-25-59-50(68)34-49(67)46(28-35(3)4)64-57(73)51(37(7)11-2)66-54(70)43-23-21-39-30-42(22-20-40(39)31-43)53(69)65-48(29-36(5)6)56(72)63-45(19-13-14-24-58)55(71)61-27-15-17-38(8)62-47-33-44(74-9)32-41-18-16-26-60-52(41)47/h16,18,20-23,26,30-33,35-38,45-46,48-49,51,62,67H,10-15,17,19,24-25,27-29,34,58H2,1-9H3,(H,59,68)(H,61,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t37-,38?,45-,46+,48-,49+,51+/m1/s1
Affinity DataIC50: 1.5nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50366908(CHEMBL1790772)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(ccc2c1)C(=O)OCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
Show InChI InChI=1S/C61H91N9O10/c1-10-12-27-63-54(73)37-52(71)49(31-38(3)4)69-60(77)55(40(7)11-2)70-57(74)45-24-22-43-34-46(25-23-42(43)33-45)61(78)80-30-17-21-53(72)67-51(32-39(5)6)59(76)68-48(20-13-14-26-62)58(75)65-29-15-18-41(8)66-50-36-47(79-9)35-44-19-16-28-64-56(44)50/h16,19,22-25,28,33-36,38-41,48-49,51-52,55,66,71H,10-15,17-18,20-21,26-27,29-32,37,62H2,1-9H3,(H,63,73)(H,65,75)(H,67,72)(H,68,76)(H,69,77)(H,70,74)/t40-,41?,48-,49+,51-,52+,55+/m1/s1
Affinity DataIC50: 9.60nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50146530((S)-2-[4-(4-{(S)-1-[(S)-1-((S)-2-Butylcarbamoyl-1-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1)C(C)CC
Show InChI InChI=1S/C38H56N4O8/c1-8-10-19-39-33(44)22-32(43)30(20-23(3)4)40-37(47)34(25(7)9-2)42-36(46)27-13-17-29(18-14-27)50-28-15-11-26(12-16-28)35(45)41-31(38(48)49)21-24(5)6/h11-18,23-25,30-32,34,43H,8-10,19-22H2,1-7H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)(H,48,49)/t25?,30-,31-,32-,34-/m0/s1
Affinity DataIC50: 123nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50366910(CHEMBL1790776)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@H](C)CC
Show InChI InChI=1S/C55H87N9O8/c1-10-12-25-57-48(66)34-47(65)44(28-35(3)4)63-55(71)51(37(7)11-2)64-50(68)31-40-22-20-39(21-23-40)30-49(67)61-46(29-36(5)6)54(70)62-43(19-13-14-24-56)53(69)59-27-15-17-38(8)60-45-33-42(72-9)32-41-18-16-26-58-52(41)45/h16,18,20-23,26,32-33,35-38,43-44,46-47,51,60,65H,10-15,17,19,24-25,27-31,34,56H2,1-9H3,(H,57,66)(H,59,69)(H,61,67)(H,62,70)(H,63,71)(H,64,68)/t37-,38?,43+,44+,46+,47+,51+/m1/s1
Affinity DataIC50: 135nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50366911(CHEMBL1790775)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
Show InChI InChI=1S/C49H83N9O8/c1-10-12-23-51-44(62)30-41(59)38(26-31(3)4)57-49(65)45(33(7)11-2)58-43(61)21-20-42(60)55-40(27-32(5)6)48(64)56-37(19-13-14-22-50)47(63)53-25-15-17-34(8)54-39-29-36(66-9)28-35-18-16-24-52-46(35)39/h16,18,24,28-29,31-34,37-38,40-41,45,54,59H,10-15,17,19-23,25-27,30,50H2,1-9H3,(H,51,62)(H,53,63)(H,55,60)(H,56,64)(H,57,65)(H,58,61)/t33-,34?,37+,38+,40+,41+,45+/m1/s1
Affinity DataIC50: 396nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
University of Milan

Curated by ChEMBL
LigandPNGBDBM50146528(6-Amino-2-(S)-amino-hexanoic acid [4-(6-methoxy-qu...)
Show SMILES COc1cc(NC(C)CCCNC(=O)[C@@H](N)CCCCN)c2ncccc2c1
Show InChI InChI=1S/C21H33N5O2/c1-15(7-5-12-25-21(27)18(23)9-3-4-10-22)26-19-14-17(28-2)13-16-8-6-11-24-20(16)19/h6,8,11,13-15,18,26H,3-5,7,9-10,12,22-23H2,1-2H3,(H,25,27)/t15?,18-/m0/s1
Affinity DataIC50: 1.00E+3nMAssay Description:In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2More data for this Ligand-Target Pair