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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'moll' and Initial = 'h'   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255702
PNG
(CHEMBL520612 | N-(4'-Methyl phenyl)-6,8-dimethoxy-...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(C)cc1
Show InChI InChI=1S/C20H22NO2/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3/h6-12H,1-5H3/q+1
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28.1n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255812
PNG
(CHEMBL481022 | N-(4'-i-Propylphenyl)-6,8-dimethoxy...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C22H26NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-14H,1-6H3/q+1
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54.7n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50198075
PNG
(6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12 |(-7.05,6.23,;-7.05,4.69,;-5.73,3.91,;-5.73,2.37,;-4.39,1.6,;-4.39,.06,;-5.72,-.72,;-3.06,2.37,;-1.72,1.61,;-1.72,.07,;-.38,2.38,;-.39,3.93,;.94,4.71,;-1.73,4.7,;-3.06,3.92,;-4.4,4.69,;.96,1.62,;2.28,2.4,;3.61,1.64,;3.62,.09,;2.29,-.69,;2.3,-2.21,;.97,-2.98,;-.36,-2.21,;-.37,-.69,;.96,.09,)|
Show InChI InChI=1S/C23H22NO2/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,1-4H3/q+1
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450n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by Lineweaver-Burk plot


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255702
PNG
(CHEMBL520612 | N-(4'-Methyl phenyl)-6,8-dimethoxy-...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(C)cc1
Show InChI InChI=1S/C20H22NO2/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3/h6-12H,1-5H3/q+1
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n/an/a 56.1n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255812
PNG
(CHEMBL481022 | N-(4'-i-Propylphenyl)-6,8-dimethoxy...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C22H26NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-14H,1-6H3/q+1
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n/an/a 109n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50198075
PNG
(6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...)
Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12 |(-7.05,6.23,;-7.05,4.69,;-5.73,3.91,;-5.73,2.37,;-4.39,1.6,;-4.39,.06,;-5.72,-.72,;-3.06,2.37,;-1.72,1.61,;-1.72,.07,;-.38,2.38,;-.39,3.93,;.94,4.71,;-1.73,4.7,;-3.06,3.92,;-4.4,4.69,;.96,1.62,;2.28,2.4,;3.61,1.64,;3.62,.09,;2.29,-.69,;2.3,-2.21,;.97,-2.98,;-.36,-2.21,;-.37,-.69,;.96,.09,)|
Show InChI InChI=1S/C23H22NO2/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,1-4H3/q+1
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n/an/a 900n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system


J Med Chem 52: 626-36 (2009)


Article DOI: 10.1021/jm801084u
BindingDB Entry DOI: 10.7270/Q29C6X9P
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50142687
PNG
(CHEMBL3758404)
Show SMILES ClCC(=O)N1c2ccccc2COc2ccc(Cl)cc12
Show InChI InChI=1S/C15H11Cl2NO2/c16-8-15(19)18-12-4-2-1-3-10(12)9-20-14-6-5-11(17)7-13(14)18/h1-7H,8-9H2
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, t...


Eur J Med Chem 108: 436-43 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9KTB
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50142685
PNG
(CHEMBL3758242)
Show SMILES ClCC(=O)N1c2ccccc2Oc2ccc(Cl)cc12
Show InChI InChI=1S/C14H9Cl2NO2/c15-8-14(18)17-10-3-1-2-4-12(10)19-13-6-5-9(16)7-11(13)17/h1-7H,8H2
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, t...


Eur J Med Chem 108: 436-43 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9KTB
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50142684
PNG
(CHEMBL1651446)
Show SMILES ClCC(=O)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C14H10ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, t...


Eur J Med Chem 108: 436-43 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9KTB
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50142683
PNG
(CHEMBL1801896)
Show SMILES Clc1ccc2Oc3ccccc3Nc2c1
Show InChI InChI=1S/C12H8ClNO/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H
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n/an/a 6.92E+4n/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, t...


Eur J Med Chem 108: 436-43 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9KTB
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50399189
PNG
(CHEMBL2180182)
Show SMILES CC(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C14H11NO2/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, t...


Eur J Med Chem 108: 436-43 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9KTB
More data for this
Ligand-Target Pair