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Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'rosenthal' and Initial = 'pj'   
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
Papain


(Carica papaya)
BDBM50304793
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-ox...)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304796
PNG
((S)-benzyl 1-(2-cyano-1-methyl-2-phenethylhydrazin...)
Show SMILES CN(N(CCc1ccccc1)C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H28N4O3/c1-30(31(21-28)18-17-22-11-5-2-6-12-22)26(32)25(19-23-13-7-3-8-14-23)29-27(33)34-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,29,33)/t25-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304794
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C17H24N4O3/c1-13(2)10-15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,23)/t15-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304797
PNG
((S)-benzyl 1-(2-cyano-1-methyl-2-pentylhydrazinyl)...)
Show SMILES CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C24H30N4O3/c1-3-4-11-16-28(19-25)27(2)23(29)22(17-20-12-7-5-8-13-20)26-24(30)31-18-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-18H2,1-2H3,(H,26,30)/t22-/m0/s1
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10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304795
PNG
((S)-benzyl 1-(2-benzyl-2-cyano-1-methylhydrazinyl)...)
Show SMILES CN(N(Cc1ccccc1)C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H26N4O3/c1-29(30(20-27)18-22-13-7-3-8-14-22)25(31)24(17-21-11-5-2-6-12-21)28-26(32)33-19-23-15-9-4-10-16-23/h2-16,24H,17-19H2,1H3,(H,28,32)/t24-/m0/s1
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42n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318713
PNG
((2S,15S,18S,21S,24S)-15-(3-amino-3-oxopropyl)-2-be...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C40H59N9O11/c1-22(2)33(36(42)55)47-38(57)34(23(3)4)48-39(58)35(25-13-9-6-10-14-25)49-37(56)26(15-16-28(41)50)45-30(52)18-17-29(51)43-20-31(53)44-21-32(54)46-27(40(59)60)19-24-11-7-5-8-12-24/h5,7-8,11-12,17-18,22-23,25-27,33-35H,6,9-10,13-16,19-21H2,1-4H3,(H2,41,50)(H2,42,55)(H,43,51)(H,44,53)(H,45,52)(H,46,54)(H,47,57)(H,48,58)(H,49,56)(H,59,60)/b18-17+/t26-,27-,33-,34-,35-/m0/s1
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80n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318712
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C39H57N9O11/c1-21(2)32(35(41)54)46-37(56)33(22(3)4)47-38(57)34(24-13-9-6-10-14-24)48-36(55)25(18-27(40)49)44-29(51)16-15-28(50)42-19-30(52)43-20-31(53)45-26(39(58)59)17-23-11-7-5-8-12-23/h5,7-8,11-12,15-16,21-22,24-26,32-34H,6,9-10,13-14,17-20H2,1-4H3,(H2,40,49)(H2,41,54)(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,56)(H,47,57)(H,48,55)(H,58,59)/b16-15+/t25-,26-,32-,33-,34-/m0/s1
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80n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314131
PNG
((S,E)-Ethyl 4-((R)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37+/m1/s1
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140n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314126
PNG
((S)-Benzyl-2-[(Z)-3-((S)-1-benzyloxycarbonyl-2-phe...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C29H28N2O6/c32-26(30-24(28(34)35)18-21-10-4-1-5-11-21)16-17-27(33)31-25(19-22-12-6-2-7-13-22)29(36)37-20-23-14-8-3-9-15-23/h1-17,24-25H,18-20H2,(H,30,32)(H,31,33)(H,34,35)/b17-16-/t24-,25-/m0/s1
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150n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318710
PNG
((2S,15S,18S,21S,24S)-2,15-dibenzyl-24-carbamoyl-18...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C43H60N8O10/c1-25(2)19-30(40(57)50-31(20-26(3)4)42(59)51-38(27(5)6)39(44)56)49-41(58)32(21-28-13-9-7-10-14-28)47-35(53)18-17-34(52)45-23-36(54)46-24-37(55)48-33(43(60)61)22-29-15-11-8-12-16-29/h7-18,25-27,30-33,38H,19-24H2,1-6H3,(H2,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,60,61)/b18-17+/t30-,31-,32-,33-,38-/m0/s1
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200n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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300n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using low concentration of enzyme by standard fluorescence assay in presence of de...


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318714
PNG
((2S,15S,18S,21S,24S)-15-(acetamidomethyl)-2-benzyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(C)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C38H55N9O11/c1-21(2)32(34(39)53)46-35(54)22(3)43-37(56)33(25-13-9-6-10-14-25)47-36(55)27(18-40-23(4)48)45-29(50)16-15-28(49)41-19-30(51)42-20-31(52)44-26(38(57)58)17-24-11-7-5-8-12-24/h5,7-8,11-12,15-16,21-22,25-27,32-33H,6,9-10,13-14,17-20H2,1-4H3,(H2,39,53)(H,40,48)(H,41,49)(H,42,51)(H,43,56)(H,44,52)(H,45,50)(H,46,54)(H,47,55)(H,57,58)/b16-15+/t22-,26-,27-,32-,33-/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314130
PNG
((S)-2-[(E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethy...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C36H34N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-22,31-32H,23-26H2,(H,37,39)(H,38,40)/b22-21+/t31-,32-/m0/s1
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340n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318711
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C37H53N9O11/c1-20(2)31(33(39)52)45-34(53)21(3)42-36(55)32(23-12-8-5-9-13-23)46-35(54)24(17-26(38)47)43-28(49)15-14-27(48)40-18-29(50)41-19-30(51)44-25(37(56)57)16-22-10-6-4-7-11-22/h4,6-7,10-11,14-15,20-21,23-25,31-32H,5,8-9,12-13,16-19H2,1-3H3,(H2,38,47)(H2,39,52)(H,40,48)(H,41,50)(H,42,55)(H,43,49)(H,44,51)(H,45,53)(H,46,54)(H,56,57)/b15-14+/t21-,24-,25-,31-,32-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using high concentration of enzyme by standard fluorescence assay in presence of d...


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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470n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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640n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using high concentration of enzyme by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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640n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using low concentration of enzyme by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318715
PNG
((2S,15S,18S,21S,24S)-2-benzyl-24-carbamoyl-18,21-d...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C37H56N8O10/c1-20(2)15-25(35(52)44-26(16-21(3)4)36(53)45-32(22(5)6)33(38)50)43-34(51)23(7)41-29(47)14-13-28(46)39-18-30(48)40-19-31(49)42-27(37(54)55)17-24-11-9-8-10-12-24/h8-14,20-23,25-27,32H,15-19H2,1-7H3,(H2,38,50)(H,39,46)(H,40,48)(H,41,47)(H,42,49)(H,43,51)(H,44,52)(H,45,53)(H,54,55)/b14-13+/t23-,25-,26-,27-,32-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318716
PNG
((2S,8S,15S,18S,21S,24S)-2-benzyl-24-carbamoyl-18,2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C38H58N8O10/c1-20(2)16-26(36(53)45-27(17-21(3)4)37(54)46-32(22(5)6)33(39)50)44-35(52)24(8)42-30(48)15-14-29(47)41-23(7)34(51)40-19-31(49)43-28(38(55)56)18-25-12-10-9-11-13-25/h9-15,20-24,26-28,32H,16-19H2,1-8H3,(H2,39,50)(H,40,51)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,54)(H,55,56)/b15-14+/t23-,24-,26-,27-,28-,32-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314127
PNG
((S)-Benzyl-2-{(Z)-3-[(S)-1-((S)-1-benzyloxycarbony...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C32H33N3O7/c1-22(31(39)40)33-30(38)26(19-23-11-5-2-6-12-23)34-28(36)17-18-29(37)35-27(20-24-13-7-3-8-14-24)32(41)42-21-25-15-9-4-10-16-25/h2-18,22,26-27H,19-21H2,1H3,(H,33,38)(H,34,36)(H,35,37)(H,39,40)/b18-17-/t22-,26-,27-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50318712
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C39H57N9O11/c1-21(2)32(35(41)54)46-37(56)33(22(3)4)47-38(57)34(24-13-9-6-10-14-24)48-36(55)25(18-27(40)49)44-29(51)16-15-28(50)42-19-30(52)43-20-31(53)45-26(39(58)59)17-23-11-7-5-8-12-23/h5,7-8,11-12,15-16,21-22,24-26,32-34H,6,9-10,13-14,17-20H2,1-4H3,(H2,40,49)(H2,41,54)(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,56)(H,47,57)(H,48,55)(H,58,59)/b16-15+/t25-,26-,32-,33-,34-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314128
PNG
((S,E)-Methyl 2-(4-Ethoxy-4-oxobut-2-enamido)-5-oxo...)
Show SMILES CCOC(=O)\C=C\C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC |r|
Show InChI InChI=1S/C31H32N2O6/c1-3-39-29(36)22-21-27(34)32-26(30(37)38-2)19-20-28(35)33-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22,26H,3,19-20H2,1-2H3,(H,32,34)(H,33,35)/b22-21+/t26-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318717
PNG
((2S,15S,18S,21S,24S)-15-(acetamidomethyl)-2-benzyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(C)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C39H59N9O11/c1-21(2)15-26(36(55)46-27(16-22(3)4)37(56)48-34(23(5)6)35(40)54)47-38(57)29(18-41-24(7)49)45-31(51)14-13-30(50)42-19-32(52)43-20-33(53)44-28(39(58)59)17-25-11-9-8-10-12-25/h8-14,21-23,26-29,34H,15-20H2,1-7H3,(H2,40,54)(H,41,49)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,46,55)(H,47,57)(H,48,56)(H,58,59)/b14-13+/t26-,27-,28-,29-,34-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304798
PNG
(CHEMBL595637 | benzyl(S)-1-((S)-1-cyanoethylamino)...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C#N |r|
Show InChI InChI=1S/C20H21N3O3/c1-15(13-21)22-19(24)18(12-16-8-4-2-5-9-16)23-20(25)26-14-17-10-6-3-7-11-17/h2-11,15,18H,12,14H2,1H3,(H,22,24)(H,23,25)/t15-,18-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50318709
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C38H57N9O11/c1-20(2)14-24(35(54)46-25(15-21(3)4)37(56)47-33(22(5)6)34(40)53)45-36(55)26(17-28(39)48)43-30(50)13-12-29(49)41-18-31(51)42-19-32(52)44-27(38(57)58)16-23-10-8-7-9-11-23/h7-13,20-22,24-27,33H,14-19H2,1-6H3,(H2,39,48)(H2,40,53)(H,41,49)(H,42,51)(H,43,50)(H,44,52)(H,45,55)(H,46,54)(H,47,56)(H,57,58)/b13-12+/t24-,25-,26-,27-,33-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314124
PNG
((S,E)-ethyl 4-(tert-butoxycarbonylamino)-7-oxo-7-(...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H38N2O5/c1-5-39-30(37)24-22-28(34-31(38)40-32(2,3)4)21-23-29(36)35-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,24,28H,5,21,23H2,1-4H3,(H,34,38)(H,35,36)/b24-22+/t28-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay in presence of DTT


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314124
PNG
((S,E)-ethyl 4-(tert-butoxycarbonylamino)-7-oxo-7-(...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H38N2O5/c1-5-39-30(37)24-22-28(34-31(38)40-32(2,3)4)21-23-29(36)35-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,24,28H,5,21,23H2,1-4H3,(H,34,38)(H,35,36)/b24-22+/t28-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314132
PNG
((2S,5S,8S,11S,E)-1-Benzyl 16-ethyl 11-(3-amino-3-o...)
Show SMILES CCOC(=O)\C=C\CN[C@@H](CCC(N)=O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H51N5O8/c1-5-46-28(41)17-12-20-36-26(18-19-27(35)40)31(42)39-30(25-15-10-7-11-16-25)33(44)38-29(22(2)3)32(43)37-23(4)34(45)47-21-24-13-8-6-9-14-24/h6,8-9,12-14,17,22-23,25-26,29-30,36H,5,7,10-11,15-16,18-21H2,1-4H3,(H2,35,40)(H,37,43)(H,38,44)(H,39,42)/b17-12+/t23-,26-,29-,30-/m0/s1
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5.80E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314129
PNG
((S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarb...)
Show SMILES CCOC(=O)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C22H23NO5/c1-2-27-21(25)14-13-20(24)23-19(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-14,19H,2,15-16H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1
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7.60E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50318714
PNG
((2S,15S,18S,21S,24S)-15-(acetamidomethyl)-2-benzyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(C)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C38H55N9O11/c1-21(2)32(34(39)53)46-35(54)22(3)43-37(56)33(25-13-9-6-10-14-25)47-36(55)27(18-40-23(4)48)45-29(50)16-15-28(49)41-19-30(51)42-20-31(52)44-26(38(57)58)17-24-11-7-5-8-12-24/h5,7-8,11-12,15-16,21-22,25-27,32-33H,6,9-10,13-14,17-20H2,1-4H3,(H2,39,53)(H,40,48)(H,41,49)(H,42,51)(H,43,56)(H,44,52)(H,45,50)(H,46,54)(H,47,55)(H,57,58)/b16-15+/t22-,26-,27-,32-,33-/m0/s1
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1.24E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318718
PNG
((2S,15S,18S,21S,24S)-15-(acetamidomethyl)-2-benzyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(C)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C36H53N9O11/c1-19(2)14-24(34(53)41-21(5)33(52)45-31(20(3)4)32(37)51)44-35(54)26(16-38-22(6)46)43-28(48)13-12-27(47)39-17-29(49)40-18-30(50)42-25(36(55)56)15-23-10-8-7-9-11-23/h7-13,19-21,24-26,31H,14-18H2,1-6H3,(H2,37,51)(H,38,46)(H,39,47)(H,40,49)(H,41,53)(H,42,50)(H,43,48)(H,44,54)(H,45,52)(H,55,56)/b13-12+/t21-,24-,25-,26-,31-/m0/s1
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2.08E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50318711
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C37H53N9O11/c1-20(2)31(33(39)52)45-34(53)21(3)42-36(55)32(23-12-8-5-9-13-23)46-35(54)24(17-26(38)47)43-28(49)15-14-27(48)40-18-29(50)41-19-30(51)44-25(37(56)57)16-22-10-6-4-7-11-22/h4,6-7,10-11,14-15,20-21,23-25,31-32H,5,8-9,12-13,16-19H2,1-3H3,(H2,38,47)(H2,39,52)(H,40,48)(H,41,50)(H,42,55)(H,43,49)(H,44,51)(H,45,53)(H,46,54)(H,56,57)/b15-14+/t21-,24-,25-,31-,32-/m0/s1
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2.22E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50318710
PNG
((2S,15S,18S,21S,24S)-2,15-dibenzyl-24-carbamoyl-18...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C43H60N8O10/c1-25(2)19-30(40(57)50-31(20-26(3)4)42(59)51-38(27(5)6)39(44)56)49-41(58)32(21-28-13-9-7-10-14-28)47-35(53)18-17-34(52)45-23-36(54)46-24-37(55)48-33(43(60)61)22-29-15-11-8-12-16-29/h7-18,25-27,30-33,38H,19-24H2,1-6H3,(H2,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,60,61)/b18-17+/t30-,31-,32-,33-,38-/m0/s1
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2.29E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318715
PNG
((2S,15S,18S,21S,24S)-2-benzyl-24-carbamoyl-18,21-d...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C37H56N8O10/c1-20(2)15-25(35(52)44-26(16-21(3)4)36(53)45-32(22(5)6)33(38)50)43-34(51)23(7)41-29(47)14-13-28(46)39-18-30(48)40-19-31(49)42-27(37(54)55)17-24-11-9-8-10-12-24/h8-14,20-23,25-27,32H,15-19H2,1-7H3,(H2,38,50)(H,39,46)(H,40,48)(H,41,47)(H,42,49)(H,43,51)(H,44,52)(H,45,53)(H,54,55)/b14-13+/t23-,25-,26-,27-,32-/m0/s1
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3.07E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318716
PNG
((2S,8S,15S,18S,21S,24S)-2-benzyl-24-carbamoyl-18,2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C38H58N8O10/c1-20(2)16-26(36(53)45-27(17-21(3)4)37(54)46-32(22(5)6)33(39)50)44-35(52)24(8)42-30(48)15-14-29(47)41-23(7)34(51)40-19-31(49)43-28(38(55)56)18-25-12-10-9-11-13-25/h9-15,20-24,26-28,32H,16-19H2,1-8H3,(H2,39,50)(H,40,51)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,54)(H,55,56)/b15-14+/t23-,24-,26-,27-,28-,32-/m0/s1
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3.36E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318710
PNG
((2S,15S,18S,21S,24S)-2,15-dibenzyl-24-carbamoyl-18...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C43H60N8O10/c1-25(2)19-30(40(57)50-31(20-26(3)4)42(59)51-38(27(5)6)39(44)56)49-41(58)32(21-28-13-9-7-10-14-28)47-35(53)18-17-34(52)45-23-36(54)46-24-37(55)48-33(43(60)61)22-29-15-11-8-12-16-29/h7-18,25-27,30-33,38H,19-24H2,1-6H3,(H2,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,60,61)/b18-17+/t30-,31-,32-,33-,38-/m0/s1
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3.48E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318712
PNG
((2S,15S,18S,21S,24S)-15-(2-amino-2-oxoethyl)-2-ben...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCCCC1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C39H57N9O11/c1-21(2)32(35(41)54)46-37(56)33(22(3)4)47-38(57)34(24-13-9-6-10-14-24)48-36(55)25(18-27(40)49)44-29(51)16-15-28(50)42-19-30(52)43-20-31(53)45-26(39(58)59)17-23-11-7-5-8-12-23/h5,7-8,11-12,15-16,21-22,24-26,32-34H,6,9-10,13-14,17-20H2,1-4H3,(H2,40,49)(H2,41,54)(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,56)(H,47,57)(H,48,55)(H,58,59)/b16-15+/t25-,26-,32-,33-,34-/m0/s1
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3.75E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Cathepsin L


(Bos taurus (bovine))
BDBM50318717
PNG
((2S,15S,18S,21S,24S)-15-(acetamidomethyl)-2-benzyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(C)=O)NC(=O)\C=C\C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C39H59N9O11/c1-21(2)15-26(36(55)46-27(16-22(3)4)37(56)48-34(23(5)6)35(40)54)47-38(57)29(18-41-24(7)49)45-31(51)14-13-30(50)42-19-32(52)43-20-33(53)44-28(39(58)59)17-25-11-9-8-10-12-25/h8-14,21-23,26-29,34H,15-20H2,1-7H3,(H2,40,54)(H,41,49)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,46,55)(H,47,57)(H,48,56)(H,58,59)/b14-13+/t26-,27-,28-,29-,34-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



University of Duisburg-Essen

Curated by ChEMBL


Assay Description
Inhibition of bovine spleen cathepsin L


J Med Chem 52: 5662-72 (2009)


Article DOI: 10.1021/jm900629w
BindingDB Entry DOI: 10.7270/Q298876S
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50304799
PNG
(CHEMBL603537 | benzyl(S)-1-(((S)-1-cyanoethyl)(met...)
Show SMILES C[C@@H](C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C21H23N3O3/c1-16(14-22)24(2)20(25)19(13-17-9-5-3-6-10-17)23-21(26)27-15-18-11-7-4-8-12-18/h3-12,16,19H,13,15H2,1-2H3,(H,23,26)/t16-,19-/m0/s1
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7.50E+5n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry


Bioorg Med Chem Lett 20: 252-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.122
BindingDB Entry DOI: 10.7270/Q24X57WM
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
Papain


(Carica papaya)
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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n/an/a 2n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry


Bioorg Med Chem 19: 7635-42 (2011)


Article DOI: 10.1016/j.bmc.2011.10.018
BindingDB Entry DOI: 10.7270/Q290247Z
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
Falcipain-2


(Plasmodium falciparum)
BDBM50033628
PNG
(CHEMBL3358142)
Show SMILES [O-]C(=O)C(F)(F)F.COC1=CC(=O)N([C@H]1Cc1ccc(O)cc1)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,t:8|
Show InChI InChI=1/C36H55N5O7/c1-21(2)17-27(38-35(46)28(18-22(3)4)39-36(47)33(23(5)6)40(8)9)34(45)37-24(7)11-16-31(43)41-29(30(48-10)20-32(41)44)19-25-12-14-26(42)15-13-25/h11-16,20-24,27-29,33,42H,17-19H2,1-10H3,(H,37,45)(H,38,46)(H,39,47)/p+1/b16-11+/t24-,27-,28-,29-,33-/s2
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n/an/a 5.30n/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
Falcipain-2


(Plasmodium falciparum)
BDBM12041
PNG
((2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan...)
Show SMILES CC(C)C[C@H](NC(CCCNC(N)=N)C=O)C(=O)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1
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n/an/a 5.80n/an/an/an/a5.522



Universidad Central de Venezuela



Assay Description
The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...


J Med Chem 48: 3654-8 (2005)


Article DOI: 10.1021/jm058208o
BindingDB Entry DOI: 10.7270/Q2GF0RRD
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50033761
PNG
(CHEMBL3358128)
Show SMILES [O-]C(=O)C(F)(F)F.COC1=CC(=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,t:8|
Show InChI InChI=1/C30H51N5O6.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/h12-13,16-23,27H,14-15H2,1-11H3,(H,31,38)(H,32,39)(H,33,40);(H,6,7)/b13-12+;/t20-,21-,22-,23-,27-;/s2
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n/an/a 6.80n/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
Falcipain-2


(Plasmodium falciparum)
BDBM50033625
PNG
(CHEMBL3352874)
Show SMILES [O-]C(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C(C)C)C(OCc2ccccc2)=CC1=O |r,c:52|
Show InChI InChI=1/C38H59N5O6/c1-23(2)19-29(40-37(47)30(20-24(3)4)41-38(48)35(26(7)8)42(10)11)36(46)39-27(9)17-18-32(44)43-33(45)21-31(34(43)25(5)6)49-22-28-15-13-12-14-16-28/h12-18,21,23-27,29-30,34-35H,19-20,22H2,1-11H3,(H,39,46)(H,40,47)(H,41,48)/p+1/b18-17+/t27-,29-,30-,34-,35-/s2
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n/an/a 6.90n/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
Papain


(Carica papaya)
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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n/an/a 7n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/s2
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n/an/a 8.5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of FP2' in Plasmodium falciparum trophozoite stage after 1 hr by SDS-PAGE analysis


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
Falcipain-2


(Plasmodium falciparum)
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/s2
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n/an/a 8.5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of FP2 in Plasmodium falciparum trophozoite stage after 1 hr by SDS-PAGE analysis


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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