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Compile Data Set for Download or QSAR

Found 459 hits with Last Name = 'caffrey' and Initial = 'cr'   
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)
BDBM50183768
PNG
((2S,3S)-1-((S)-2-((R)-2-(tert-butoxycarbonyl)-3-ph...)
Show SMILES C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N3O8/c1-11(17(26)24-14(18(27)28)15(24)19(29)30)22-16(25)13(10-12-8-6-5-7-9-12)23-20(31)32-21(2,3)4/h5-9,11,13-15H,10H2,1-4H3,(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t11-,13+,14-,15-/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183749
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H35N3O8/c1-8-31-19(28)15-16(20(29)32-9-2)25(15)18(27)14-11-24(14)17(26)13(10-12(3)4)23-21(30)33-22(5,6)7/h12-16H,8-11H2,1-7H3,(H,23,30)/t13-,14-,15-,16-,24?/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183749
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H35N3O8/c1-8-31-19(28)15-16(20(29)32-9-2)25(15)18(27)14-11-24(14)17(26)13(10-12(3)4)23-21(30)33-22(5,6)7/h12-16H,8-11H2,1-7H3,(H,23,30)/t13-,14-,15-,16-,24?/m0/s1
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360n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain in presence of 31.6 uM substrate Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183767
PNG
((2R,3R)-dibenzyl 1-((S)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H]([C@@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N3O8/c1-22(2)19-25(35-33(42)45-34(3,4)5)29(38)36-18-12-17-26(36)30(39)37-27(31(40)43-20-23-13-8-6-9-14-23)28(37)32(41)44-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-28H,12,17-21H2,1-5H3,(H,35,42)/t25-,26-,27+,28+/m0/s1
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500n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183779
PNG
((2S,3S)-1-((S)-2-((S)-2-(tert-butoxycarbonyl)-3-ph...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N3O8/c1-11(17(26)24-14(18(27)28)15(24)19(29)30)22-16(25)13(10-12-8-6-5-7-9-12)23-20(31)32-21(2,3)4/h5-9,11,13-15H,10H2,1-4H3,(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t11-,13-,14-,15-/m0/s1
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500n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183742
PNG
((2R,3R)-diethyl 1-(6-(5-((3aS,4S,6aR)-2-oxo-hexahy...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)OCC
Show InChI InChI=1S/C24H38N4O7S/c1-3-34-22(31)20-21(23(32)35-4-2)28(20)18(30)12-6-5-9-13-25-17(29)11-8-7-10-16-19-15(14-36-16)26-24(33)27-19/h15-16,19-21H,3-14H2,1-2H3,(H,25,29)(H2,26,27,33)/t15-,16-,19-,20+,21+/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183754
PNG
((2S,3S)-dibenzyl 1-((R)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H45N3O8/c1-23(2)19-27(36-34(43)46-35(3,4)5)31(40)37-18-12-17-26(20-37)30(39)38-28(32(41)44-21-24-13-8-6-9-14-24)29(38)33(42)45-22-25-15-10-7-11-16-25/h6-11,13-16,23,26-29H,12,17-22H2,1-5H3,(H,36,43)/t26-,27+,28+,29+/m1/s1
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600n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183743
PNG
((2S,3S)-dibenzyl 1-((S)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H45N3O8/c1-23(2)19-27(36-34(43)46-35(3,4)5)31(40)37-18-12-17-26(20-37)30(39)38-28(32(41)44-21-24-13-8-6-9-14-24)29(38)33(42)45-22-25-15-10-7-11-16-25/h6-11,13-16,23,26-29H,12,17-22H2,1-5H3,(H,36,43)/t26-,27-,28-,29-/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183766
PNG
((2S,3S)-dibenzyl 1-((S)-1-(2-(tert-butoxycarbonyl)...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCCC[C@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O8/c1-31(2,3)42-30(39)32-18-24(35)33-17-11-10-16-23(33)27(36)34-25(28(37)40-19-21-12-6-4-7-13-21)26(34)29(38)41-20-22-14-8-5-9-15-22/h4-9,12-15,23,25-26H,10-11,16-20H2,1-3H3,(H,32,39)/t23-,25-,26-/m0/s1
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700n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183771
PNG
((2S,3S)-dibenzyl 1-((R)-1-((R)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H45N3O8/c1-23(2)19-27(36-34(43)46-35(3,4)5)31(40)37-18-12-17-26(20-37)30(39)38-28(32(41)44-21-24-13-8-6-9-14-24)29(38)33(42)45-22-25-15-10-7-11-16-25/h6-11,13-16,23,26-29H,12,17-22H2,1-5H3,(H,36,43)/t26-,27-,28+,29+/m1/s1
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700n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183765
PNG
((2S,3S)-dibenzyl 1-((S)-1-((R)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H45N3O8/c1-23(2)19-27(36-34(43)46-35(3,4)5)31(40)37-18-12-17-26(20-37)30(39)38-28(32(41)44-21-24-13-8-6-9-14-24)29(38)33(42)45-22-25-15-10-7-11-16-25/h6-11,13-16,23,26-29H,12,17-22H2,1-5H3,(H,36,43)/t26-,27+,28-,29-/m0/s1
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700n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183761
PNG
((2S,3S)-dibenzyl 1-((R)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H41N3O8/c1-21(2)18-24(34-32(41)44-33(3,4)5)28(37)35-17-16-25(35)29(38)36-26(30(39)42-19-22-12-8-6-9-13-22)27(36)31(40)43-20-23-14-10-7-11-15-23/h6-15,21,24-27H,16-20H2,1-5H3,(H,34,41)/t24-,25+,26-,27-/m0/s1
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800n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183774
PNG
((2S,3S)-dibenzyl 1-((S)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H41N3O8/c1-21(2)18-24(34-32(41)44-33(3,4)5)28(37)35-17-16-25(35)29(38)36-26(30(39)42-19-22-12-8-6-9-13-22)27(36)31(40)43-20-23-14-10-7-11-15-23/h6-15,21,24-27H,16-20H2,1-5H3,(H,34,41)/t24-,25-,26-,27-/m0/s1
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800n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183773
PNG
((2S,3S)-1-((R)-2-((S)-2-(tert-butoxycarbonyl)-3-ph...)
Show SMILES C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N3O8/c1-11(17(26)24-14(18(27)28)15(24)19(29)30)22-16(25)13(10-12-8-6-5-7-9-12)23-20(31)32-21(2,3)4/h5-9,11,13-15H,10H2,1-4H3,(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t11-,13+,14+,15+/m1/s1
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800n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183753
PNG
((2S,3S)-1-((S)-1-(2-(tert-butoxycarbonyl)acetyl)py...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C16H23N3O8/c1-16(2,3)27-15(26)17-7-9(20)18-6-4-5-8(18)12(21)19-10(13(22)23)11(19)14(24)25/h8,10-11H,4-7H2,1-3H3,(H,17,26)(H,22,23)(H,24,25)/t8-,10-,11-/m0/s1
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900n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183772
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@H]1CCCN(C1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-11-10-12-27(14-16)21(30)17(13-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t16-,17-,18-,19-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183777
PNG
((2S,3S)-diethyl 1-((R)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CCCN(C1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-11-10-12-27(14-16)21(30)17(13-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t16-,17+,18+,19+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183757
PNG
((2S,3S)-dibenzyl 1-((S)-1-((R)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N3O8/c1-22(2)19-25(35-33(42)45-34(3,4)5)29(38)36-18-12-17-26(36)30(39)37-27(31(40)43-20-23-13-8-6-9-14-23)28(37)32(41)44-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-28H,12,17-21H2,1-5H3,(H,35,42)/t25-,26+,27+,28+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183745
PNG
((2S,3S)-dibenzyl 1-((S)-1-(2-(tert-butoxycarbonyl)...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O8/c1-31(2,3)42-30(39)32-17-24(35)33-16-10-15-23(18-33)27(36)34-25(28(37)40-19-21-11-6-4-7-12-21)26(34)29(38)41-20-22-13-8-5-9-14-22/h4-9,11-14,23,25-26H,10,15-20H2,1-3H3,(H,32,39)/t23-,25-,26-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183746
PNG
((2S,3S)-dibenzyl 1-((R)-1-(2-(tert-butoxycarbonyl)...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H](C1)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O8/c1-31(2,3)42-30(39)32-17-24(35)33-16-10-15-23(18-33)27(36)34-25(28(37)40-19-21-11-6-4-7-12-21)26(34)29(38)41-20-22-13-8-5-9-14-22/h4-9,11-14,23,25-26H,10,15-20H2,1-3H3,(H,32,39)/t23-,25+,26+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183776
PNG
((2S,3S)-dibenzyl 1-((R)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N3O8/c1-22(2)19-25(35-33(42)45-34(3,4)5)29(38)36-18-12-17-26(36)30(39)37-27(31(40)43-20-23-13-8-6-9-14-23)28(37)32(41)44-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-28H,12,17-21H2,1-5H3,(H,35,42)/t25-,26+,27-,28-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183770
PNG
((2S,3S)-dibenzyl 1-((R)-2-((S)-2-(tert-butoxycarbo...)
Show SMILES C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H39N3O8/c1-23(36-30(39)27(20-24-14-8-5-9-15-24)37-34(43)46-35(2,3)4)31(40)38-28(32(41)44-21-25-16-10-6-11-17-25)29(38)33(42)45-22-26-18-12-7-13-19-26/h5-19,23,27-29H,20-22H2,1-4H3,(H,36,39)(H,37,43)/t23-,27+,28+,29+/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183763
PNG
((2S,3S)-diethyl 1-(1-((S)-2-(tert-butoxycarbonyl)-...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-10-12-27(13-11-16)21(30)17(14-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t17-,18-,19-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183751
PNG
((2S,3S)-diethyl 1-((S)-1-((R)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CN1C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H35N3O8/c1-8-31-19(28)15-16(20(29)32-9-2)25(15)18(27)14-11-24(14)17(26)13(10-12(3)4)23-21(30)33-22(5,6)7/h12-16H,8-11H2,1-7H3,(H,23,30)/t13-,14+,15+,16+,24?/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183758
PNG
((2S,3S)-dibenzyl 1-((R)-1-(2-(tert-butoxycarbonyl)...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C30H35N3O8/c1-30(2,3)41-29(38)31-17-23(34)32-16-10-15-22(32)26(35)33-24(27(36)39-18-20-11-6-4-7-12-20)25(33)28(37)40-19-21-13-8-5-9-14-21/h4-9,11-14,22,24-25H,10,15-19H2,1-3H3,(H,31,38)/t22-,24+,25+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183748
PNG
((2R,3R)-diethyl 1-((R)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@@H]1CCCN(C1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-11-10-12-27(14-16)21(30)17(13-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t16-,17+,18-,19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183778
PNG
((2S,3S)-dibenzyl 1-((S)-2-((S)-2-(tert-butoxycarbo...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H39N3O8/c1-23(36-30(39)27(20-24-14-8-5-9-15-24)37-34(43)46-35(2,3)4)31(40)38-28(32(41)44-21-25-16-10-6-11-17-25)29(38)33(42)45-22-26-18-12-7-13-19-26/h5-19,23,27-29H,20-22H2,1-4H3,(H,36,39)(H,37,43)/t23-,27-,28-,29-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183750
PNG
((2R,3R)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@H]1CCCN(C1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-11-10-12-27(14-16)21(30)17(13-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t16-,17-,18+,19+/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183762
PNG
((2S,3S)-dibenzyl 1-((S)-1-((S)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N3O8/c1-22(2)19-25(35-33(42)45-34(3,4)5)29(38)36-18-12-17-26(36)30(39)37-27(31(40)43-20-23-13-8-6-9-14-23)28(37)32(41)44-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-28H,12,17-21H2,1-5H3,(H,35,42)/t25-,26-,27-,28-/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183747
PNG
((2S,3S)-dibenzyl 1-((R)-1-((R)-2-(tert-butoxycarbo...)
Show SMILES CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N3O8/c1-22(2)19-25(35-33(42)45-34(3,4)5)29(38)36-18-12-17-26(36)30(39)37-27(31(40)43-20-23-13-8-6-9-14-23)28(37)32(41)44-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-28H,12,17-21H2,1-5H3,(H,35,42)/t25-,26-,27+,28+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183764
PNG
((2S,3S)-dibenzyl 1-((S)-1-(2-(tert-butoxycarbonyl)...)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C30H35N3O8/c1-30(2,3)41-29(38)31-17-23(34)32-16-10-15-22(32)26(35)33-24(27(36)39-18-20-11-6-4-7-12-20)25(33)28(37)40-19-21-13-8-5-9-14-21/h4-9,11-14,22,24-25H,10,15-19H2,1-3H3,(H,31,38)/t22-,24-,25-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183769
PNG
((2R,3R)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C23H37N3O8/c1-8-32-20(29)16-17(21(30)33-9-2)26(16)19(28)15-10-11-25(15)18(27)14(12-13(3)4)24-22(31)34-23(5,6)7/h13-17H,8-12H2,1-7H3,(H,24,31)/t14-,15-,16+,17+/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183780
PNG
((2R,3R)-diethyl 1-((R)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C23H37N3O8/c1-8-32-20(29)16-17(21(30)33-9-2)26(16)19(28)15-10-11-25(15)18(27)14(12-13(3)4)24-22(31)34-23(5,6)7/h13-17H,8-12H2,1-7H3,(H,24,31)/t14-,15+,16+,17+/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183775
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C24H39N3O8/c1-8-33-21(30)17-18(22(31)34-9-2)27(17)20(29)16-11-10-12-26(16)19(28)15(13-14(3)4)25-23(32)35-24(5,6)7/h14-18H,8-13H2,1-7H3,(H,25,32)/t15-,16-,17-,18-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183759
PNG
((2R,3R)-diethyl 1-(1-((S)-2-(tert-butoxycarbonyl)-...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C25H41N3O8/c1-8-34-22(31)18-19(23(32)35-9-2)28(18)20(29)16-10-12-27(13-11-16)21(30)17(14-15(3)4)26-24(33)36-25(5,6)7/h15-19H,8-14H2,1-7H3,(H,26,33)/t17-,18+,19+/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183744
PNG
((2S,3S)-dibenzyl 1-((R)-2-((R)-2-(tert-butoxycarbo...)
Show SMILES C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H39N3O8/c1-23(36-30(39)27(20-24-14-8-5-9-15-24)37-34(43)46-35(2,3)4)31(40)38-28(32(41)44-21-25-16-10-6-11-17-25)29(38)33(42)45-22-26-18-12-7-13-19-26/h5-19,23,27-29H,20-22H2,1-4H3,(H,36,39)(H,37,43)/t23-,27-,28+,29+/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183760
PNG
((2S,3S)-1-((R)-2-((R)-2-(tert-butoxycarbonyl)-3-ph...)
Show SMILES C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N3O8/c1-11(17(26)24-14(18(27)28)15(24)19(29)30)22-16(25)13(10-12-8-6-5-7-9-12)23-20(31)32-21(2,3)4/h5-9,11,13-15H,10H2,1-4H3,(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t11-,13-,14+,15+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM50378274
PNG
(CHEMBL573437)
Show SMILES CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(CC1)C(=O)OCc1ccccc1 |r,w:6.6|
Show InChI InChI=1S/C27H37N7O9/c1-4-42-23(37)11-10-22(36)34(16-21(28)35)31-25(39)19(3)29-24(38)18(2)30-26(40)32-12-14-33(15-13-32)27(41)43-17-20-8-6-5-7-9-20/h5-11,18-19H,4,12-17H2,1-3H3,(H2,28,35)(H,29,38)(H,30,40)(H,31,39)/t18-,19+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Ixodes ricinus asparaginyl endopeptidases


J Med Chem 52: 7192-210 (2009)


Article DOI: 10.1021/jm900849h
BindingDB Entry DOI: 10.7270/Q20C4WQ3
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM50378260
PNG
(CHEMBL577594)
Show SMILES CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCOCC1 |r,w:6.6|
Show InChI InChI=1S/C19H30N6O8/c1-4-33-16(28)6-5-15(27)25(11-14(20)26)23-18(30)13(3)21-17(29)12(2)22-19(31)24-7-9-32-10-8-24/h5-6,12-13H,4,7-11H2,1-3H3,(H2,20,26)(H,21,29)(H,22,31)(H,23,30)/t12-,13+/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Ixodes ricinus asparaginyl endopeptidases


J Med Chem 52: 7192-210 (2009)


Article DOI: 10.1021/jm900849h
BindingDB Entry DOI: 10.7270/Q20C4WQ3
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM50378275
PNG
(CHEMBL582897)
Show SMILES C[C@@H](NC(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1cccc2ccccc12 |r,w:36.37|
Show InChI InChI=1S/C37H44N8O8/c1-25(40-36(51)43-18-20-44(21-19-43)37(52)53-24-27-10-5-4-6-11-27)34(49)39-26(2)35(50)41-45(23-31(38)46)33(48)17-16-32(47)42(3)22-29-14-9-13-28-12-7-8-15-30(28)29/h4-17,25-26H,18-24H2,1-3H3,(H2,38,46)(H,39,49)(H,40,51)(H,41,50)/t25-,26+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Ixodes ricinus asparaginyl endopeptidases


J Med Chem 52: 7192-210 (2009)


Article DOI: 10.1021/jm900849h
BindingDB Entry DOI: 10.7270/Q20C4WQ3
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM50378276
PNG
(CHEMBL582898)
Show SMILES C[C@@H](NC(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12 |r,w:36.37|
Show InChI InChI=1S/C47H50N8O8/c1-32(50-46(61)52-24-26-53(27-25-52)47(62)63-31-34-12-4-3-5-13-34)44(59)49-33(2)45(60)51-55(30-41(48)56)43(58)23-22-42(57)54(28-37-18-10-16-35-14-6-8-20-39(35)37)29-38-19-11-17-36-15-7-9-21-40(36)38/h3-23,32-33H,24-31H2,1-2H3,(H2,48,56)(H,49,59)(H,50,61)(H,51,60)/t32-,33+/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Ixodes ricinus asparaginyl endopeptidases


J Med Chem 52: 7192-210 (2009)


Article DOI: 10.1021/jm900849h
BindingDB Entry DOI: 10.7270/Q20C4WQ3
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM50378280
PNG
(CHEMBL576557)
Show SMILES CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC |r,w:6.6|
Show InChI InChI=1S/C25H35N5O8/c1-5-16(3)22(24(35)29-30(14-19(26)31)20(32)12-13-21(33)37-6-2)28-23(34)17(4)27-25(36)38-15-18-10-8-7-9-11-18/h7-13,16-17,22H,5-6,14-15H2,1-4H3,(H2,26,31)(H,27,36)(H,28,34)(H,29,35)/t16-,17+,22-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Ixodes ricinus asparaginyl endopeptidases


J Med Chem 52: 7192-210 (2009)


Article DOI: 10.1021/jm900849h
BindingDB Entry DOI: 10.7270/Q20C4WQ3
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Trichomonas vaginalis G3)
BDBM22125
PNG
(aza-peptide Michael acceptor, 5i | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1ccccc1 |r,w:28.28|
Show InChI InChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t19-,20-/m0/s1
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n/an/a 0.550n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Trichomonas vaginalis G3)
BDBM22126
PNG
(aza-peptide Michael acceptor, 5j | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1cccc2ccccc12 |r,w:28.28|
Show InChI InChI=1S/C32H36N6O7/c1-21(35-32(44)45-20-23-10-5-4-6-11-23)30(42)34-22(2)31(43)36-38(19-27(33)39)29(41)17-16-28(40)37(3)18-25-14-9-13-24-12-7-8-15-26(24)25/h4-17,21-22H,18-20H2,1-3H3,(H2,33,39)(H,34,42)(H,35,44)(H,36,43)/t21-,22-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Trichomonas vaginalis G3)
BDBM22128
PNG
(aza-peptide Michael acceptor, 5l | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)c1ccccc1 |r,w:28.28|
Show InChI InChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/t23-,24-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Trichomonas vaginalis G3)
BDBM22135
PNG
(aza-peptide Michael acceptor, 5o | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1 |r,w:28.28|
Show InChI InChI=1S/C34H37FN6O7/c1-23(38-34(47)48-22-27-11-7-4-8-12-27)32(45)37-24(2)33(46)39-41(21-29(36)42)31(44)18-17-30(43)40(19-25-9-5-3-6-10-25)20-26-13-15-28(35)16-14-26/h3-18,23-24H,19-22H2,1-2H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/t23-,24-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Trichomonas vaginalis G3)
BDBM22138
PNG
(aza-peptide Michael acceptor, 5r | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1cccc2ccccc12 |r,w:28.28|
Show InChI InChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-14-7-4-8-15-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)21-20-34(46)43(22-28-12-5-3-6-13-28)23-31-18-11-17-30-16-9-10-19-32(30)31/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/t26-,27-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22128
PNG
(aza-peptide Michael acceptor, 5l | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)c1ccccc1 |r,w:28.28|
Show InChI InChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/t23-,24-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22116
PNG
(aza-peptide Michael acceptor, 7b | benzyl (2E)-3-{...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)OCc1ccccc1 |r,w:28.28|
Show InChI InChI=1S/C27H31N5O8/c1-18(30-27(38)40-17-21-11-7-4-8-12-21)25(36)29-19(2)26(37)31-32(15-22(28)33)23(34)13-14-24(35)39-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,36)(H,30,38)(H,31,37)/t18-,19-/m0/s1
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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22125
PNG
(aza-peptide Michael acceptor, 5i | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1ccccc1 |r,w:28.28|
Show InChI InChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t19-,20-/m0/s1
UniProtKB/TrEMBL

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UniChem

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n/an/a<1n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
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