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Compile Data Set for Download or QSAR

Found 248 hits with Last Name = 'zappalà' and Initial = 'm'   
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rhodesain


(Trypanosoma brucei rhodesiense)
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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2.60n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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)
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
Rhodesain


(Trypanosoma brucei rhodesiense)
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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87n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434764
PNG
(CHEMBL2385814)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc(Nc2ccccc2)cc1=O)B(O)O |r|
Show InChI InChI=1S/C18H24BN3O4/c1-13(2)10-16(19(25)26)21-17(23)12-22-9-8-15(11-18(22)24)20-14-6-4-3-5-7-14/h3-9,11,13,16,20,25-26H,10,12H2,1-2H3,(H,21,23)/t16-/m0/s1
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98n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434761
PNG
(CHEMBL2385819)
Show SMILES CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O |r|
Show InChI InChI=1S/C15H19BBrN3O4/c1-9(2)6-12(16(23)24)19-13(21)8-20-7-11(17)14-10(15(20)22)4-3-5-18-14/h3-5,7,9,12,23-24H,6,8H2,1-2H3,(H,19,21)/t12-/m0/s1
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170n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434768
PNG
(CHEMBL2385810)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O |r|
Show InChI InChI=1S/C12H19BN2O4/c1-9(2)7-10(13(18)19)14-11(16)8-15-6-4-3-5-12(15)17/h3-6,9-10,18-19H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1
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260n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434765
PNG
(CHEMBL2385813)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc(cc1=O)N1CCCCC1)B(O)O |r|
Show InChI InChI=1S/C17H28BN3O4/c1-13(2)10-15(18(24)25)19-16(22)12-21-9-6-14(11-17(21)23)20-7-4-3-5-8-20/h6,9,11,13,15,24-25H,3-5,7-8,10,12H2,1-2H3,(H,19,22)/t15-/m0/s1
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300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434763
PNG
(CHEMBL2385817)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O |r|
Show InChI InChI=1S/C15H20BN3O4/c1-10(2)8-13(16(22)23)18-14(20)9-19-7-5-12-11(15(19)21)4-3-6-17-12/h3-7,10,13,22-23H,8-9H2,1-2H3,(H,18,20)/t13-/m0/s1
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440n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
Rhodesain


(Trypanosoma brucei rhodesiense)
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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470n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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
Proteasome component C5


(Homo sapiens (Human))
BDBM50434766
PNG
(CHEMBL2385812)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc(cc1=O)N1CCOCC1)B(O)O |r|
Show InChI InChI=1S/C16H26BN3O5/c1-12(2)9-14(17(23)24)18-15(21)11-20-4-3-13(10-16(20)22)19-5-7-25-8-6-19/h3-4,10,12,14,23-24H,5-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
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520n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluoresce...


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
Rhodesain


(Trypanosoma brucei rhodesiense)
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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700n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain 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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434767
PNG
(CHEMBL2385811)
Show SMILES CCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1 |r|
Show InChI InChI=1S/C16H28BN3O4/c1-5-19(6-2)13-7-8-20(16(22)10-13)11-15(21)18-14(17(23)24)9-12(3)4/h7-8,10,12,14,23-24H,5-6,9,11H2,1-4H3,(H,18,21)/t14-/m0/s1
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800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
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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800n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain 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
Rhodesain


(Trypanosoma brucei rhodesiense)
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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810n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50257017
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES CN(C)C(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:20|
Show InChI InChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1
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850n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50304289
PNG
(1-(4-Methoxyphenyl)-6,7-methylenedioxy-2-(4-methyl...)
Show SMILES COc1ccc(cc1)-c1n(NC(=O)Nc2ccc(SC)cc2)c(=O)cc2cc3OCOc3cc12
Show InChI InChI=1S/C25H21N3O5S/c1-31-18-7-3-15(4-8-18)24-20-13-22-21(32-14-33-22)11-16(20)12-23(29)28(24)27-25(30)26-17-5-9-19(34-2)10-6-17/h3-13H,14H2,1-2H3,(H2,26,27,30)
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850n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem 17: 6505-11 (2009)


Article DOI: 10.1016/j.bmc.2009.08.013
BindingDB Entry DOI: 10.7270/Q29C6ZC0
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
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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870n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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
Rhodesain


(Trypanosoma brucei rhodesiense)
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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930n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434762
PNG
(CHEMBL2385818)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)n1ccc2ncccc2c1=O)B(O)O |r|
Show InChI InChI=1S/C16H22BN3O4/c1-10(2)9-14(17(23)24)19-15(21)11(3)20-8-6-13-12(16(20)22)5-4-7-18-13/h4-8,10-11,14,23-24H,9H2,1-3H3,(H,19,21)/t11-,14-/m0/s1
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1.34E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50434768
PNG
(CHEMBL2385810)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O |r|
Show InChI InChI=1S/C12H19BN2O4/c1-9(2)7-10(13(18)19)14-11(16)8-15-6-4-3-5-12(15)17/h3-6,9-10,18-19H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1
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1.38E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluoresce...


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50434765
PNG
(CHEMBL2385813)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc(cc1=O)N1CCCCC1)B(O)O |r|
Show InChI InChI=1S/C17H28BN3O4/c1-13(2)10-15(18(24)25)19-16(22)12-21-9-6-14(11-17(21)23)20-7-4-3-5-8-20/h6,9,11,13,15,24-25H,3-5,7-8,10,12H2,1-2H3,(H,19,22)/t15-/m0/s1
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1.42E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluoresce...


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434766
PNG
(CHEMBL2385812)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc(cc1=O)N1CCOCC1)B(O)O |r|
Show InChI InChI=1S/C16H26BN3O5/c1-12(2)9-14(17(23)24)18-15(21)11-20-4-3-13(10-16(20)22)19-5-7-25-8-6-19/h3-4,10,12,14,23-24H,5-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
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1.45E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50434763
PNG
(CHEMBL2385817)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O |r|
Show InChI InChI=1S/C15H20BN3O4/c1-10(2)8-13(16(22)23)18-14(20)9-19-7-5-12-11(15(19)21)4-3-6-17-12/h3-7,10,13,22-23H,8-9H2,1-2H3,(H,18,20)/t13-/m0/s1
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1.55E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluoresce...


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434760
PNG
(CHEMBL2385820)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2N(C)CCCc2c1=O)B(O)O |r|
Show InChI InChI=1S/C16H26BN3O4/c1-11(2)9-14(17(23)24)18-15(21)10-20-8-6-13-12(16(20)22)5-4-7-19(13)3/h6,8,11,14,23-24H,4-5,7,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1
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1.62E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay


Eur J Med Chem 64: 23-34 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.032
BindingDB Entry DOI: 10.7270/Q2S46TC8
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50257017
PNG
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)
Show SMILES CN(C)C(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:20|
Show InChI InChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50304288
PNG
(2-(4-Acetylphenylureido)-1-(4-methoxyphenyl)-6,7-m...)
Show SMILES COc1ccc(cc1)-c1n(NC(=O)Nc2ccc(cc2)C(C)=O)c(=O)cc2cc3OCOc3cc12
Show InChI InChI=1S/C26H21N3O6/c1-15(30)16-3-7-19(8-4-16)27-26(32)28-29-24(31)12-18-11-22-23(35-14-34-22)13-21(18)25(29)17-5-9-20(33-2)10-6-17/h3-13H,14H2,1-2H3,(H2,27,28,32)
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2.10E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem 17: 6505-11 (2009)


Article DOI: 10.1016/j.bmc.2009.08.013
BindingDB Entry DOI: 10.7270/Q29C6ZC0
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
Cathepsin (B and K)


(Homo sapiens (Human))
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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2.23E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


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
Cathepsin L1


(Homo sapiens (Human))
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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2.70E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


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
Cathepsin L1


(Homo sapiens (Human))
BDBM50257015
PNG
((4S)-4-{2-[3-(4-Chloro-2-trifluoromethyl-phenylcar...)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:28|
Show InChI InChI=1S/C39H34ClF3N4O6/c1-52-35(49)21-19-28(18-16-25-10-4-2-5-11-25)44-34(48)23-47-33-15-9-8-14-29(33)36(26-12-6-3-7-13-26)45-32(37(47)50)24-53-38(51)46-31-20-17-27(40)22-30(31)39(41,42)43/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,44,48)(H,46,51)/b21-19+/t28-,32+/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8
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 L1


(Homo sapiens (Human))
BDBM50257019
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)NC\C=C\C#N)C1=O |r,t:18|
Show InChI InChI=1S/C30H23ClF3N5O4/c31-20-12-13-23(22(16-20)30(32,33)34)38-29(42)43-18-24-28(41)39(17-26(40)36-15-7-6-14-35)25-11-5-4-10-21(25)27(37-24)19-8-2-1-3-9-19/h1-13,16,24H,15,17-18H2,(H,36,40)(H,38,42)/b7-6+/t24-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50304290
PNG
(2-Amino-6,7-dibenzyloxy-1-(4-methoxyphenyl)-2Hisoq...)
Show SMILES COc1ccc(cc1)-c1n(N)c(=O)cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc12
Show InChI InChI=1S/C30H26N2O4/c1-34-25-14-12-23(13-15-25)30-26-18-28(36-20-22-10-6-3-7-11-22)27(16-24(26)17-29(33)32(30)31)35-19-21-8-4-2-5-9-21/h2-18H,19-20,31H2,1H3
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3.30E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem 17: 6505-11 (2009)


Article DOI: 10.1016/j.bmc.2009.08.013
BindingDB Entry DOI: 10.7270/Q29C6ZC0
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
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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50304288
PNG
(2-(4-Acetylphenylureido)-1-(4-methoxyphenyl)-6,7-m...)
Show SMILES COc1ccc(cc1)-c1n(NC(=O)Nc2ccc(cc2)C(C)=O)c(=O)cc2cc3OCOc3cc12
Show InChI InChI=1S/C26H21N3O6/c1-15(30)16-3-7-19(8-4-16)27-26(32)28-29-24(31)12-18-11-22-23(35-14-34-22)13-21(18)25(29)17-5-9-20(33-2)10-6-17/h3-13H,14H2,1-2H3,(H2,27,28,32)
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3.70E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem 17: 6505-11 (2009)


Article DOI: 10.1016/j.bmc.2009.08.013
BindingDB Entry DOI: 10.7270/Q29C6ZC0
More data for this
Ligand-Target Pair
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