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Compile Data Set for Download or QSAR

Found 252 hits Enz. Inhib. hit(s) with Target = 'Cysteine protease falcipain-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
Falcipain-2


(Plasmodium falciparum)
BDBM50322349
PNG
((R)-Methyl4-(2-(3-((adamantan-1-ylcarbamoyloxy)met...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O)c1ccccc1 |r,c:19,TLB:25:26:29:33.32.31,THB:27:28:31:35.26.34,27:26:29.28.33:31,34:26:29:33.32.31,34:32:29:35.27.26,25:26:29.28.33:31|
Show InChI InChI=1S/C34H38N4O6/c1-43-30(40)12-7-13-35-29(39)20-38-28-11-6-5-10-26(28)31(25-8-3-2-4-9-25)36-27(32(38)41)21-44-33(42)37-34-17-22-14-23(18-34)16-24(15-22)19-34/h2-12,22-24,27H,13-21H2,1H3,(H,35,39)(H,37,42)/b12-7+/t22?,23?,24?,27-,34?/m1/s1
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14n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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17n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371561
PNG
(CHEMBL405741)
Show SMILES COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:11.11,c:36|
Show InChI InChI=1S/C44H38ClF3N4O7S/c1-58-33-19-21-34(22-20-33)60(56,57)25-24-32(18-16-29-10-4-2-5-11-29)49-40(53)27-52-39-15-9-8-14-35(39)41(30-12-6-3-7-13-30)50-38(42(52)54)28-59-43(55)51-37-23-17-31(45)26-36(37)44(46,47)48/h2-15,17,19-26,32,38H,16,18,27-28H2,1H3,(H,49,53)(H,51,55)/t32-,38+/m0/s1
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53n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371567
PNG
(CHEMBL270278)
Show SMILES CCS(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:6.6,c:20|
Show InChI InChI=1S/C31H28ClF3N4O6S/c1-2-46(43,44)16-8-15-36-27(40)18-39-26-12-7-6-11-22(26)28(20-9-4-3-5-10-20)37-25(29(39)41)19-45-30(42)38-24-14-13-21(32)17-23(24)31(33,34)35/h3-14,16-17,25H,2,15,18-19H2,1H3,(H,36,40)(H,38,42)/t25-/m1/s1
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110n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371562
PNG
(CHEMBL271992)
Show SMILES COc1ccc(cc1)S(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=NC(COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:12.13,c:27|
Show InChI InChI=1S/C36H30ClF3N4O7S/c1-50-25-13-15-26(16-14-25)52(48,49)19-7-18-41-32(45)21-44-31-11-6-5-10-27(31)33(23-8-3-2-4-9-23)42-30(34(44)46)22-51-35(47)43-29-17-12-24(37)20-28(29)36(38,39)40/h2-17,19-20,30H,18,21-22H2,1H3,(H,41,45)(H,43,47)
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120n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371568
PNG
(CHEMBL408071)
Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCC=CS(=O)(=O)c2ccccc2)C1=O |w:37.39,t:18|
Show InChI InChI=1S/C35H28ClF3N4O6S/c36-24-16-17-28(27(20-24)35(37,38)39)42-34(46)49-22-29-33(45)43(21-31(44)40-18-9-19-50(47,48)25-12-5-2-6-13-25)30-15-8-7-14-26(30)32(41-29)23-10-3-1-4-11-23/h1-17,19-20,29H,18,21-22H2,(H,40,44)(H,42,46)/t29-/m1/s1
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140n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074428
PNG
(CHEMBL3409895)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C39H52FN7O5/c1-25(2)20-32(43-37(49)33(21-26(3)4)45-39(51)46-17-8-5-9-18-46)36(48)44-34(22-27-23-42-31-11-7-6-10-30(27)31)38(50)47-19-16-41-35(47)24-52-29-14-12-28(40)13-15-29/h6-7,10-15,23,25-26,32-34,42H,5,8-9,16-22,24H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t32-,33-,34-/s2
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200n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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290n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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290n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074132
PNG
(CHEMBL3409913)
Show SMILES COc1ccc(OC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCC2)cc1 |r|
Show InChI InChI=1/C39H57N5O6/c1-27(2)23-33(40-37(46)34(24-28(3)4)42-39(48)43-20-10-7-11-21-43)36(45)41-35(25-29-13-8-6-9-14-29)38(47)44-22-12-15-30(44)26-50-32-18-16-31(49-5)17-19-32/h6,8-9,13-14,16-19,27-28,30,33-35H,7,10-12,15,20-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t30-,33-,34-,35-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074133
PNG
(CHEMBL3409912)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371564
PNG
(CHEMBL403991)
Show SMILES CCS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:5.4,c:29|
Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/m0/s1
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320n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371566
PNG
(CHEMBL407354)
Show SMILES CS(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:5.5,c:19|
Show InChI InChI=1S/C30H26ClF3N4O6S/c1-45(42,43)15-7-14-35-26(39)17-38-25-11-6-5-10-21(25)27(19-8-3-2-4-9-19)36-24(28(38)40)18-44-29(41)37-23-13-12-20(31)16-22(23)30(32,33)34/h2-13,15-16,24H,14,17-18H2,1H3,(H,35,39)(H,37,41)/t24-/m1/s1
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370n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371563
PNG
(CHEMBL272015)
Show SMILES CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:4.3,c:28|
Show InChI InChI=1S/C38H34ClF3N4O6S/c1-53(50,51)21-20-28(18-16-25-10-4-2-5-11-25)43-34(47)23-46-33-15-9-8-14-29(33)35(26-12-6-3-7-13-26)44-32(36(46)48)24-52-37(49)45-31-19-17-27(39)22-30(31)38(40,41)42/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,43,47)(H,45,49)/t28-,32+/m0/s1
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390n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074143
PNG
(CHEMBL3409902)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074144
PNG
(CHEMBL3409901)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C39H53FN6O6/c1-25(2)20-33(42-37(48)34(21-26(3)4)44-39(50)45-16-18-51-19-17-45)36(47)43-35(22-27-23-41-32-10-6-5-9-31(27)32)38(49)46-15-7-8-29(46)24-52-30-13-11-28(40)12-14-30/h5-6,9-14,23,25-26,29,33-35,41H,7-8,15-22,24H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t29-,33-,34-,35-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322342
PNG
((R)-Methyl4-(2-(7-chloro-3-((4-chloro-2-(trifluoro...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccc(Cl)cc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:20|
Show InChI InChI=1S/C31H25Cl2F3N4O6/c1-45-27(42)8-5-13-37-26(41)16-40-25-12-10-19(32)14-21(25)28(18-6-3-2-4-7-18)38-24(29(40)43)17-46-30(44)39-23-11-9-20(33)15-22(23)31(34,35)36/h2-12,14-15,24H,13,16-17H2,1H3,(H,37,41)(H,39,44)/b8-5+/t24-/m1/s1
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460n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371565
PNG
(CHEMBL402455)
Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CCc2ccccc2)C=CS(=O)(=O)c2ccccc2)C1=O |w:46.50,t:18|
Show InChI InChI=1S/C43H36ClF3N4O6S/c44-31-21-23-36(35(26-31)43(45,46)47)50-42(54)57-28-37-41(53)51(38-19-11-10-18-34(38)40(49-37)30-14-6-2-7-15-30)27-39(52)48-32(22-20-29-12-4-1-5-13-29)24-25-58(55,56)33-16-8-3-9-17-33/h1-19,21,23-26,32,37H,20,22,27-28H2,(H,48,52)(H,50,54)/t32-,37+/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074130
PNG
(CHEMBL3409915)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C32H41N5O5/c1-21(2)18-25(33-30(39)26(19-22(3)4)35-32(41)28-16-11-17-42-28)29(38)34-27(20-23-12-7-5-8-13-23)31(40)37-36-24-14-9-6-10-15-24/h5-17,21-22,25-27,36H,18-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,37,40)/t25-,26-,27-/s2
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600n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074131
PNG
(CHEMBL3409914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C33H48N6O4/c1-23(2)20-27(34-31(41)28(21-24(3)4)36-33(43)39-18-12-7-13-19-39)30(40)35-29(22-25-14-8-5-9-15-25)32(42)38-37-26-16-10-6-11-17-26/h5-6,8-11,14-17,23-24,27-29,37H,7,12-13,18-22H2,1-4H3,(H,34,41)(H,35,40)(H,36,43)(H,38,42)/t27-,28-,29-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074145
PNG
(CHEMBL3409900)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C36H49FN6O5/c1-24(2)21-29(39-33(44)30(22-25(3)4)40-36(47)42-18-9-6-10-19-42)34(45)41-32(26-11-7-5-8-12-26)35(46)43-20-17-38-31(43)23-48-28-15-13-27(37)14-16-28/h5,7-8,11-16,24-25,29-30,32H,6,9-10,17-23H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,30-,32-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074138
PNG
(CHEMBL3409907)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074137
PNG
(CHEMBL3409908)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C37H52FN5O5/c1-25(2)22-31(39-34(44)32(23-26(3)4)40-37(47)42-19-9-6-10-20-42)35(45)41-33(27-12-7-5-8-13-27)36(46)43-21-11-14-29(43)24-48-30-17-15-28(38)16-18-30/h5,7-8,12-13,15-18,25-26,29,31-33H,6,9-11,14,19-24H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,31-,32-,33-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322343
PNG
((R)-Methyl4-(2-(5-(4-bromophenyl)-3-((4-chloro-2-(...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccc(Br)cc1 |r,c:19|
Show InChI InChI=1S/C31H25BrClF3N4O6/c1-45-27(42)7-4-14-37-26(41)16-40-25-6-3-2-5-21(25)28(18-8-10-19(32)11-9-18)38-24(29(40)43)17-46-30(44)39-23-13-12-20(33)15-22(23)31(34,35)36/h2-13,15,24H,14,16-17H2,1H3,(H,37,41)(H,39,44)/b7-4+/t24-/m1/s1
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1.56E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074434
PNG
(CHEMBL3409894)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C38H50FN7O6/c1-24(2)19-31(42-36(48)32(20-25(3)4)44-38(50)45-15-17-51-18-16-45)35(47)43-33(21-26-22-41-30-8-6-5-7-29(26)30)37(49)46-14-13-40-34(46)23-52-28-11-9-27(39)10-12-28/h5-12,22,24-25,31-33,41H,13-21,23H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t31-,32-,33-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322341
PNG
(CHEMBL1171803 | Methyl4-(2-((R)-3-((4-chloro-2-(tr...)
Show SMILES COC(=O)\C=C\[C@H](CC(C)C)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:23|
Show InChI InChI=1S/C35H34ClF3N4O6/c1-21(2)17-24(14-16-31(45)48-3)40-30(44)19-43-29-12-8-7-11-25(29)32(22-9-5-4-6-10-22)41-28(33(43)46)20-49-34(47)42-27-15-13-23(36)18-26(27)35(37,38)39/h4-16,18,21,24,28H,17,19-20H2,1-3H3,(H,40,44)(H,42,47)/b16-14+/t24-,28-/m1/s1
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2.22E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074142
PNG
(CHEMBL3409903)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/s2
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2.53E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074141
PNG
(CHEMBL3409904)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/s2
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3.29E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322346
PNG
((R)-Methyl4-(2-(3-((naphthalen-1-ylcarbamoyloxy)me...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2cccc3ccccc23)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C34H30N4O6/c1-43-31(40)19-10-20-35-30(39)21-38-29-18-8-7-16-26(29)32(24-12-3-2-4-13-24)36-28(33(38)41)22-44-34(42)37-27-17-9-14-23-11-5-6-15-25(23)27/h2-19,28H,20-22H2,1H3,(H,35,39)(H,37,42)/b19-10+/t28-/m1/s1
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3.48E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50261135
PNG
(CHEMBL525938 | LMNNAEHINQFYMFI)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(O)=O |r|
Show InChI InChI=1S/C86H125N21O23S2/c1-10-45(5)70(106-84(127)61(38-51-42-92-43-93-51)102-75(118)55(27-29-69(113)114)95-72(115)47(7)94-78(121)62(39-66(89)110)104-82(125)63(40-67(90)111)103-76(119)56(30-32-131-8)96-73(116)53(87)34-44(3)4)85(128)105-64(41-68(91)112)81(124)97-54(26-28-65(88)109)74(117)99-58(35-48-18-14-12-15-19-48)80(123)101-59(37-50-22-24-52(108)25-23-50)79(122)98-57(31-33-132-9)77(120)100-60(36-49-20-16-13-17-21-49)83(126)107-71(86(129)130)46(6)11-2/h12-25,42-47,53-64,70-71,108H,10-11,26-41,87H2,1-9H3,(H2,88,109)(H2,89,110)(H2,90,111)(H2,91,112)(H,92,93)(H,94,121)(H,95,115)(H,96,116)(H,97,124)(H,98,122)(H,99,117)(H,100,120)(H,101,123)(H,102,118)(H,103,119)(H,104,125)(H,105,128)(H,106,127)(H,107,126)(H,113,114)(H,129,130)/t45-,46-,47-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



International Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 3116-23 (2008)


Article DOI: 10.1021/jm070735f
BindingDB Entry DOI: 10.7270/Q20G3JZR
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074139
PNG
(CHEMBL3409906)
Show SMILES COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2COc2ccc(F)cc2)CC1 |r|
Show InChI InChI=1/C43H59FN6O7/c1-27(2)21-36(46-39(51)25-49-19-16-29(17-20-49)43(55)56-5)40(52)47-37(22-28(3)4)41(53)48-38(23-30-24-45-35-11-7-6-10-34(30)35)42(54)50-18-8-9-32(50)26-57-33-14-12-31(44)13-15-33/h6-7,10-15,24,27-29,32,36-38,45H,8-9,16-23,25-26H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)/t32-,36-,37-,38-/s2
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4.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074326
PNG
(CHEMBL3409897)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:48|
Show InChI InChI=1/C42H58FN7O6/c1-27(2)21-35(46-39(52)25-49-17-13-29(14-18-49)15-20-51)40(53)47-36(22-28(3)4)41(54)48-37(23-30-24-45-34-8-6-5-7-33(30)34)42(55)50-19-16-44-38(50)26-56-32-11-9-31(43)10-12-32/h5-12,24,27-29,35-37,45,51H,13-23,25-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-/s2
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6.20E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074146
PNG
(CHEMBL3409899)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C35H47FN6O6/c1-23(2)20-28(38-32(43)29(21-24(3)4)39-35(46)41-16-18-47-19-17-41)33(44)40-31(25-8-6-5-7-9-25)34(45)42-15-14-37-30(42)22-48-27-12-10-26(36)11-13-27/h5-13,23-24,28-29,31H,14-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,29-,31-/s2
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7.00E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074140
PNG
(CHEMBL3409905)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H58FN7O5/c1-27(2)21-35(44-38(50)25-48-19-17-47(5)18-20-48)39(51)45-36(22-28(3)4)40(52)46-37(23-29-24-43-34-11-7-6-10-33(29)34)41(53)49-16-8-9-31(49)26-54-32-14-12-30(42)13-15-32/h6-7,10-15,24,27-28,31,35-37,43H,8-9,16-23,25-26H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t31-,35-,36-,37-/s2
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7.49E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50321811
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:24|
Show InChI InChI=1S/C34H32ClF3N4O6S/c1-33(2,3)49-31-24(16-28(44)48-31)39-27(43)17-42-26-12-8-7-11-21(26)29(19-9-5-4-6-10-19)40-25(30(42)45)18-47-32(46)41-23-14-13-20(35)15-22(23)34(36,37)38/h4-15,24-25,31H,16-18H2,1-3H3,(H,39,43)(H,41,46)/t24-,25+,31+/m0/s1
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8.20E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074129
PNG
(CHEMBL3410086)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)c1nc(co1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C34H42FN5O6/c1-23(2)19-28(38-34(43)39-15-17-44-18-16-39)32-37-30(22-46-32)31(41)36-29(20-24-7-4-3-5-8-24)33(42)40-14-6-9-26(40)21-45-27-12-10-25(35)11-13-27/h3-5,7-8,10-13,22-23,26,28-29H,6,9,14-21H2,1-2H3,(H,36,41)(H,38,43)/t26-,28-,29-/s2
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8.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50321812
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@@H]2OCc2ccccc2)C1=O |r,t:18|
Show InChI InChI=1S/C37H30ClF3N4O7/c38-24-15-16-27(26(17-24)37(39,40)41)44-36(49)51-21-29-34(48)45(30-14-8-7-13-25(30)33(43-29)23-11-5-2-6-12-23)19-31(46)42-28-18-32(47)52-35(28)50-20-22-9-3-1-4-10-22/h1-17,28-29,35H,18-21H2,(H,42,46)(H,44,49)/t28-,29+,35-/m0/s1
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8.90E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074136
PNG
(CHEMBL3409909)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C40H58FN5O6/c1-27(2)23-34(42-36(48)25-45-20-16-29(17-21-45)18-22-47)38(49)43-35(24-28(3)4)39(50)44-37(30-9-6-5-7-10-30)40(51)46-19-8-11-32(46)26-52-33-14-12-31(41)13-15-33/h5-7,9-10,12-15,27-29,32,34-35,37,47H,8,11,16-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)/t32-,34-,35-,37-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074135
PNG
(CHEMBL3409910)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C38H55FN6O5/c1-26(2)22-32(40-34(46)24-44-20-18-43(5)19-21-44)36(47)41-33(23-27(3)4)37(48)42-35(28-10-7-6-8-11-28)38(49)45-17-9-12-30(45)25-50-31-15-13-29(39)14-16-31/h6-8,10-11,13-16,26-27,30,32-33,35H,9,12,17-25H2,1-5H3,(H,40,46)(H,41,47)(H,42,48)/t30-,32-,33-,35-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074212
PNG
(CHEMBL3409898)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H55FN8O5/c1-26(2)20-33(44-37(50)24-48-18-16-47(5)17-19-48)38(51)45-34(21-27(3)4)39(52)46-35(22-28-23-43-32-9-7-6-8-31(28)32)40(53)49-15-14-42-36(49)25-54-30-12-10-29(41)11-13-30/h6-13,23,26-27,33-35,43H,14-22,24-25H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.06E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074327
PNG
(CHEMBL3409896)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H54FN7O6/c1-25(2)19-33(44-37(50)23-47-16-13-29(49)14-17-47)38(51)45-34(20-26(3)4)39(52)46-35(21-27-22-43-32-8-6-5-7-31(27)32)40(53)48-18-15-42-36(48)24-54-30-11-9-28(41)10-12-30/h5-12,22,25-26,29,33-35,43,49H,13-21,23-24H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.36E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322345
PNG
((R)-Methyl4-(2-(3-((4-methoxyphenylcarbamoyloxy)me...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(OC)cc2)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H30N4O7/c1-40-23-16-14-22(15-17-23)33-31(39)42-20-25-30(38)35(19-27(36)32-18-8-13-28(37)41-2)26-12-7-6-11-24(26)29(34-25)21-9-4-3-5-10-21/h3-17,25H,18-20H2,1-2H3,(H,32,36)(H,33,39)/b13-8+/t25-/m1/s1
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1.51E+4n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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4.03E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
BindingDB Entry DOI: 10.7270/Q2SN094T
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322348
PNG
((R)-Methyl4-(2-(3-((cyclohexylcarbamoyloxy)methyl)...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC2CCCCC2)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C30H34N4O6/c1-39-27(36)17-10-18-31-26(35)19-34-25-16-9-8-15-23(25)28(21-11-4-2-5-12-21)33-24(29(34)37)20-40-30(38)32-22-13-6-3-7-14-22/h2,4-5,8-12,15-17,22,24H,3,6-7,13-14,18-20H2,1H3,(H,31,35)(H,32,38)/b17-10+/t24-/m1/s1
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8.90E+4n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074134
PNG
(CHEMBL3409911)
Show SMILES COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCC[C@H]2COc2ccc(F)cc2)c2ccccc2)CC1 |r|
Show InChI InChI=1/C40H56FN5O7/c1-26(2)22-33(42-35(47)24-45-20-17-29(18-21-45)40(51)52-5)37(48)43-34(23-27(3)4)38(49)44-36(28-10-7-6-8-11-28)39(50)46-19-9-12-31(46)25-53-32-15-13-30(41)14-16-32/h6-8,10-11,13-16,26-27,29,31,33-34,36H,9,12,17-25H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t31-,33-,34-,36-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322347
PNG
((R)-Methyl4-(2-(3-((butylcarbamoyloxy)methyl)-2-ox...)
Show SMILES CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC\C=C\C(=O)OC)C1=O |r,t:10|
Show InChI InChI=1S/C28H32N4O6/c1-3-4-16-30-28(36)38-19-22-27(35)32(18-24(33)29-17-10-15-25(34)37-2)23-14-9-8-13-21(23)26(31-22)20-11-6-5-7-12-20/h5-15,22H,3-4,16-19H2,1-2H3,(H,29,33)(H,30,36)/b15-10+/t22-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50322344
PNG
((R)-Methyl4-(2-(3-((4-chloro-2-(trifluoromethyl)ph...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccc(OC)cc1 |r,c:19|
Show InChI InChI=1S/C32H28ClF3N4O7/c1-45-21-12-9-19(10-13-21)29-22-6-3-4-7-26(22)40(17-27(41)37-15-5-8-28(42)46-2)30(43)25(38-29)18-47-31(44)39-24-14-11-20(33)16-23(24)32(34,35)36/h3-14,16,25H,15,17-18H2,1-2H3,(H,37,41)(H,39,44)/b8-5+/t25-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
BindingDB Entry DOI: 10.7270/Q2NK3G1R
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50243232
PNG
(CHEMBL486232 | GNF-PF-5434 | N-((S)-4-methyl-1-oxo...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:27.29|
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Algarve

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain 2


Bioorg Med Chem Lett 18: 4210-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.068
BindingDB Entry DOI: 10.7270/Q27H1JDB
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50033708
PNG
(CHEMBL3358129)
Show SMILES [O-]C(=O)C(F)(F)F.CO[C@H]1CC(=O)N([C@H]1C)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C |r|
Show InChI InChI=1/C30H53N5O6.C2HF3O2/c1-17(2)14-22(32-29(39)23(15-18(3)4)33-30(40)27(19(5)6)34(9)10)28(38)31-20(7)12-13-25(36)35-21(8)24(41-11)16-26(35)37;3-2(4,5)1(6)7/h12-13,17-24,27H,14-16H2,1-11H3,(H,31,38)(H,32,39)(H,33,40);(H,6,7)/b13-12+;/t20-,21-,22-,23-,24-,27-;/s2
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n/an/a 2.80n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by ...


J Med Chem 57: 10557-63 (2014)


Article DOI: 10.1021/jm501439w
BindingDB Entry DOI: 10.7270/Q2TM7CQW
More data for this
Ligand-Target Pair
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