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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50038106   
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)
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)
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)
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)
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
Cathepsin (B and K)


(Homo sapiens (Human))
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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3.10E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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3.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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4.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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4.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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4.60E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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5.90E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin L1


(Homo sapiens (Human))
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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7.00E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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1.10E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin L1


(Homo sapiens (Human))
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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1.35E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


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
Cathepsin L1


(Homo sapiens (Human))
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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1.40E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


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
Cathepsin (B and K)


(Homo sapiens (Human))
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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1.45E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin L1


(Homo sapiens (Human))
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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2.19E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


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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n/an/a 8.00E+3n/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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n/an/a 8.00E+3n/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)
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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n/an/a 8.00E+3n/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)
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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n/an/a 8.00E+3n/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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n/an/a 8.00E+3n/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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n/an/a 8.00E+3n/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)
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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n/an/a 8.00E+3n/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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n/an/a 8.00E+3n/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)
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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n/an/a 8.00E+3n/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