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Compile Data Set for Download or QSAR

Found 491 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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258507
PNG
(CHEMBL4078345)
Show SMILES CC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H32N2O4/c1-23(33)17-19-27(20-18-24-11-5-2-6-12-24)31-29(34)28(21-25-13-7-3-8-14-25)32-30(35)36-22-26-15-9-4-10-16-26/h2-17,19,27-28H,18,20-22H2,1H3,(H,31,34)(H,32,35)/b19-17+/t27-,28+/m1/s1
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0.0380n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258514
PNG
(CHEMBL4062015)
Show SMILES CC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C30H31N3O6/c1-22(34)12-16-26(17-13-23-8-4-2-5-9-23)31-29(35)28(20-24-10-6-3-7-11-24)32-30(36)39-21-25-14-18-27(19-15-25)33(37)38/h2-12,14-16,18-19,26,28H,13,17,20-21H2,1H3,(H,31,35)(H,32,36)/b16-12+/t26-,28+/m1/s1
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0.0740n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258507
PNG
(CHEMBL4078345)
Show SMILES CC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H32N2O4/c1-23(33)17-19-27(20-18-24-11-5-2-6-12-24)31-29(34)28(21-25-13-7-3-8-14-25)32-30(35)36-22-26-15-9-4-10-16-26/h2-17,19,27-28H,18,20-22H2,1H3,(H,31,34)(H,32,35)/b19-17+/t27-,28+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258506
PNG
(CHEMBL4072275)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C(C)=O
Show InChI InChI=1S/C27H34N2O4/c1-20(2)18-25(29-27(32)33-19-23-12-8-5-9-13-23)26(31)28-24(16-14-21(3)30)17-15-22-10-6-4-7-11-22/h4-14,16,20,24-25H,15,17-19H2,1-3H3,(H,28,31)(H,29,32)/b16-14+/t24-,25+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258515
PNG
(CHEMBL4083754)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H36N2O5S/c1-24(2)22-29(33-31(35)38-23-26-14-8-4-9-15-26)30(34)32-27(19-18-25-12-6-3-7-13-25)20-21-39(36,37)28-16-10-5-11-17-28/h3-17,20-21,24,27,29H,18-19,22-23H2,1-2H3,(H,32,34)(H,33,35)/b21-20+/t27-,29-/m0/s1
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0.610n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258544
PNG
(CHEMBL4096388)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCc1ccccc1)\C=C\C(C)=O
Show InChI InChI=1S/C27H33N3O6/c1-19(2)17-25(29-27(33)36-18-22-11-15-24(16-12-22)30(34)35)26(32)28-23(13-9-20(3)31)14-10-21-7-5-4-6-8-21/h4-9,11-13,15-16,19,23,25H,10,14,17-18H2,1-3H3,(H,28,32)(H,29,33)/b13-9+/t23-,25+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258542
PNG
(CHEMBL4082758)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H32N2O5/c1-36-28(33)20-19-26(18-17-23-11-5-2-6-12-23)31-29(34)27(21-24-13-7-3-8-14-24)32-30(35)37-22-25-15-9-4-10-16-25/h2-16,19-20,26-27H,17-18,21-22H2,1H3,(H,31,34)(H,32,35)/b20-19+/t26-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258514
PNG
(CHEMBL4062015)
Show SMILES CC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C30H31N3O6/c1-22(34)12-16-26(17-13-23-8-4-2-5-9-23)31-29(35)28(20-24-10-6-3-7-11-24)32-30(36)39-21-25-14-18-27(19-15-25)33(37)38/h2-12,14-16,18-19,26,28H,13,17,20-21H2,1H3,(H,31,35)(H,32,36)/b16-12+/t26-,28+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258544
PNG
(CHEMBL4096388)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCc1ccccc1)\C=C\C(C)=O
Show InChI InChI=1S/C27H33N3O6/c1-19(2)17-25(29-27(33)36-18-22-11-15-24(16-12-22)30(34)35)26(32)28-23(13-9-20(3)31)14-10-21-7-5-4-6-8-21/h4-9,11-13,15-16,19,23,25H,10,14,17-18H2,1-3H3,(H,28,32)(H,29,33)/b13-9+/t23-,25+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258500
PNG
(CHEMBL4093034)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C30H31N3O7/c1-39-28(34)19-16-25(15-12-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-30(36)40-21-24-13-17-26(18-14-24)33(37)38/h2-11,13-14,16-19,25,27H,12,15,20-21H2,1H3,(H,31,35)(H,32,36)/b19-16+/t25-,27-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
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
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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258523
PNG
(CHEMBL2402204)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C34H34N2O5S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-42(39,40)31-19-11-4-12-20-31/h1-20,23-24,30,32H,21-22,25-26H2,(H,35,37)(H,36,38)/b24-23+/t30-,32-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258524
PNG
(CHEMBL4081250)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C34H33N3O7S/c38-33(35-29(19-16-26-10-4-1-5-11-26)22-23-45(42,43)31-14-8-3-9-15-31)32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-17-20-30(21-18-28)37(40)41/h1-15,17-18,20-23,29,32H,16,19,24-25H2,(H,35,38)(H,36,39)/b23-22+/t29-,32-/m0/s1
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7.20n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258498
PNG
(CHEMBL4101714)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H34N2O5/c1-20(2)18-24(29-27(32)34-19-22-12-8-5-9-13-22)26(31)28-23(16-17-25(30)33-3)15-14-21-10-6-4-7-11-21/h4-13,16-17,20,23-24H,14-15,18-19H2,1-3H3,(H,28,31)(H,29,32)/b17-16+/t23-,24-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258515
PNG
(CHEMBL4083754)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H36N2O5S/c1-24(2)22-29(33-31(35)38-23-26-14-8-4-9-15-26)30(34)32-27(19-18-25-12-6-3-7-13-25)20-21-39(36,37)28-16-10-5-11-17-28/h3-17,20-21,24,27,29H,18-19,22-23H2,1-2H3,(H,32,34)(H,33,35)/b21-20+/t27-,29-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258543
PNG
(CHEMBL4070637)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H35N3O7S/c1-23(2)21-29(33-31(36)41-22-25-14-17-27(18-15-25)34(37)38)30(35)32-26(16-13-24-9-5-3-6-10-24)19-20-42(39,40)28-11-7-4-8-12-28/h3-12,14-15,17-20,23,26,29H,13,16,21-22H2,1-2H3,(H,32,35)(H,33,36)/b20-19+/t26-,29-/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258499
PNG
(CHEMBL4100751)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C27H33N3O7/c1-19(2)17-24(29-27(33)37-18-21-10-14-23(15-11-21)30(34)35)26(32)28-22(13-16-25(31)36-3)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-16,19,22,24H,9,12,17-18H2,1-3H3,(H,28,32)(H,29,33)/b16-13+/t22-,24-/m0/s1
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17n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258500
PNG
(CHEMBL4093034)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C30H31N3O7/c1-39-28(34)19-16-25(15-12-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-30(36)40-21-24-13-17-26(18-14-24)33(37)38/h2-11,13-14,16-19,25,27H,12,15,20-21H2,1H3,(H,31,35)(H,32,36)/b19-16+/t25-,27-/m0/s1
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25n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258542
PNG
(CHEMBL4082758)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H32N2O5/c1-36-28(33)20-19-26(18-17-23-11-5-2-6-12-23)31-29(34)27(21-24-13-7-3-8-14-24)32-30(35)37-22-25-15-9-4-10-16-25/h2-16,19-20,26-27H,17-18,21-22H2,1H3,(H,31,34)(H,32,35)/b20-19+/t26-,27-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
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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30n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
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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35n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258498
PNG
(CHEMBL4101714)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H34N2O5/c1-20(2)18-24(29-27(32)34-19-22-12-8-5-9-13-22)26(31)28-23(16-17-25(30)33-3)15-14-21-10-6-4-7-11-21/h4-13,16-17,20,23-24H,14-15,18-19H2,1-3H3,(H,28,31)(H,29,32)/b17-16+/t23-,24-/m0/s1
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40n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258499
PNG
(CHEMBL4100751)
Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C27H33N3O7/c1-19(2)17-24(29-27(33)37-18-21-10-14-23(15-11-21)30(34)35)26(32)28-22(13-16-25(31)36-3)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-16,19,22,24H,9,12,17-18H2,1-3H3,(H,28,32)(H,29,33)/b16-13+/t22-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258524
PNG
(CHEMBL4081250)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C34H33N3O7S/c38-33(35-29(19-16-26-10-4-1-5-11-26)22-23-45(42,43)31-14-8-3-9-15-31)32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-17-20-30(21-18-28)37(40)41/h1-15,17-18,20-23,29,32H,16,19,24-25H2,(H,35,38)(H,36,39)/b23-22+/t29-,32-/m0/s1
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45n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258541
PNG
(CHEMBL4060936)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C#N)OCc1ccccc1
Show InChI InChI=1S/C29H29N3O3/c30-20-10-17-26(19-18-23-11-4-1-5-12-23)31-28(33)27(21-24-13-6-2-7-14-24)32-29(34)35-22-25-15-8-3-9-16-25/h1-17,26-27H,18-19,21-22H2,(H,31,33)(H,32,34)/b17-10+/t26-,27+/m1/s1
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46n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258537
PNG
(CHEMBL4099269)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C#N
Show InChI InChI=1S/C26H31N3O3/c1-20(2)18-24(29-26(31)32-19-22-12-7-4-8-13-22)25(30)28-23(14-9-17-27)16-15-21-10-5-3-6-11-21/h3-14,20,23-24H,15-16,18-19H2,1-2H3,(H,28,30)(H,29,31)/b14-9+/t23-,24+/m1/s1
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53n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fl...


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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)
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
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258506
PNG
(CHEMBL4072275)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C(C)=O
Show InChI InChI=1S/C27H34N2O4/c1-20(2)18-25(29-27(32)33-19-23-12-8-5-9-13-23)26(31)28-24(16-14-21(3)30)17-15-22-10-6-4-7-11-22/h4-14,16,20,24-25H,15,17-19H2,1-3H3,(H,28,31)(H,29,32)/b16-14+/t24-,25+/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 human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
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
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258541
PNG
(CHEMBL4060936)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C#N)OCc1ccccc1
Show InChI InChI=1S/C29H29N3O3/c30-20-10-17-26(19-18-23-11-4-1-5-12-23)31-28(33)27(21-24-13-6-2-7-14-24)32-29(34)35-22-25-15-8-3-9-16-25/h1-17,26-27H,18-19,21-22H2,(H,31,33)(H,32,34)/b17-10+/t26-,27+/m1/s1
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240n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258543
PNG
(CHEMBL4070637)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H35N3O7S/c1-23(2)21-29(33-31(36)41-22-25-14-17-27(18-15-25)34(37)38)30(35)32-26(16-13-24-9-5-3-6-10-24)19-20-42(39,40)28-11-7-4-8-12-28/h3-12,14-15,17-20,23,26,29H,13,16,21-22H2,1-2H3,(H,32,35)(H,33,36)/b20-19+/t26-,29-/m0/s1
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250n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258523
PNG
(CHEMBL2402204)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C34H34N2O5S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-42(39,40)31-19-11-4-12-20-31/h1-20,23-24,30,32H,21-22,25-26H2,(H,35,37)(H,36,38)/b24-23+/t30-,32-/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 human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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)
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
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50258537
PNG
(CHEMBL4099269)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C#N
Show InChI InChI=1S/C26H31N3O3/c1-20(2)18-24(29-26(31)32-19-22-12-7-4-8-13-22)25(30)28-23(14-9-17-27)16-15-21-10-5-3-6-11-21/h3-14,20,23-24H,15-16,18-19H2,1-2H3,(H,28,30)(H,29,31)/b14-9+/t23-,24+/m1/s1
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330n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay


J Med Chem 60: 6911-6923 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K73
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
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
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
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
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
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
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
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
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
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