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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'glaser' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)
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)
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)
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)
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 0.0300n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 0.240n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 0.25n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 0.290n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 0.570n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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n/an/a 0.800n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a 0.810n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326516
PNG
((E)-4-{[1-(2-Fluoroethyl)-1H-[1,2,3]triazol-4-ylme...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCc1cn(CCF)nn1
Show InChI InChI=1S/C27H25ClF2N8O2/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39)/b4-3+
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n/an/a 1.81n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326515
PNG
((E)-N-[4-(3-Chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c1cn(CCF)nn1
Show InChI InChI=1S/C25H20ClF2N7O2/c1-2-37-23-11-21-18(10-22(23)32-24(36)6-4-17-14-35(8-7-27)34-33-17)25(15(12-29)13-30-21)31-16-3-5-20(28)19(26)9-16/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,30,31)(H,32,36)/b6-4+
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n/an/a 4.05n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 5.35n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 8.02n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 8.12n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 16.5n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
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