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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50021893   
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
Cruzipain


(Trypanosoma cruzi)
BDBM50229128
PNG
(CHEMBL401401 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2ccc3OCCOc3c2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C36H36N2O6S/c1-26-12-14-28(15-13-26)24-32(38-35(39)29-17-19-33-34(25-29)44-22-21-43-33)36(40)37-30(18-16-27-8-4-2-5-9-27)20-23-45(41,42)31-10-6-3-7-11-31/h2-15,17,19-20,23,25,30,32H,16,18,21-22,24H2,1H3,(H,37,40)(H,38,39)/b23-20+/t30-,32-/m0/s1
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19n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229117
PNG
(CHEMBL399181 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C35H33F3N2O4S/c1-25-12-14-27(15-13-25)24-32(40-33(41)28-17-19-29(20-18-28)35(36,37)38)34(42)39-30(21-16-26-8-4-2-5-9-26)22-23-45(43,44)31-10-6-3-7-11-31/h2-15,17-20,22-23,30,32H,16,21,24H2,1H3,(H,39,42)(H,40,41)/b23-22+/t30-,32-/m0/s1
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45n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229124
PNG
(3,5-difluoro-N-((S)-1-oxo-1-((S)-5-phenyl-1-(pheny...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C34H32F2N2O4S/c1-24-9-8-12-26(19-24)20-32(38-33(39)27-21-28(35)23-29(36)22-27)34(40)37-30(16-15-25-10-4-2-5-11-25)17-18-43(41,42)31-13-6-3-7-14-31/h2-14,17-19,21-23,30,32H,15-16,20H2,1H3,(H,37,40)(H,38,39)/b18-17+/t30-,32-/m0/s1
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50n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229118
PNG
(CHEMBL254903 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc3OCCOc3c2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C36H36N2O6S/c1-26-9-8-12-28(23-26)24-32(38-35(39)29-16-18-33-34(25-29)44-21-20-43-33)36(40)37-30(17-15-27-10-4-2-5-11-27)19-22-45(41,42)31-13-6-3-7-14-31/h2-14,16,18-19,22-23,25,30,32H,15,17,20-21,24H2,1H3,(H,37,40)(H,38,39)/b22-19+/t30-,32-/m0/s1
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71n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229127
PNG
(CHEMBL399676 | N-((S)-1-oxo-3-phenyl-1-((S)-5-phen...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C35H34N2O6S/c38-34(28-17-19-32-33(25-28)43-22-21-42-32)37-31(24-27-12-6-2-7-13-27)35(39)36-29(18-16-26-10-4-1-5-11-26)20-23-44(40,41)30-14-8-3-9-15-30/h1-15,17,19-20,23,25,29,31H,16,18,21-22,24H2,(H,36,39)(H,37,38)/b23-20+/t29-,31-/m0/s1
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80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229132
PNG
(CHEMBL254066 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C35H33F3N2O4S/c1-25-9-8-12-27(23-25)24-32(40-33(41)28-16-18-29(19-17-28)35(36,37)38)34(42)39-30(20-15-26-10-4-2-5-11-26)21-22-45(43,44)31-13-6-3-7-14-31/h2-14,16-19,21-23,30,32H,15,20,24H2,1H3,(H,39,42)(H,40,41)/b22-21+/t30-,32-/m0/s1
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92n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229123
PNG
(CHEMBL254687 | N-((S)-1-oxo-3-phenyl-1-((S)-5-phen...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C34H31F3N2O4S/c35-34(36,37)28-19-17-27(18-20-28)32(40)39-31(24-26-12-6-2-7-13-26)33(41)38-29(21-16-25-10-4-1-5-11-25)22-23-44(42,43)30-14-8-3-9-15-30/h1-15,17-20,22-23,29,31H,16,21,24H2,(H,38,41)(H,39,40)/b23-22+/t29-,31-/m0/s1
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97n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229135
PNG
(CHEMBL253015 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES FC(F)(F)c1cccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H30F3N3O4S/c34-33(35,36)26-13-9-12-25(22-26)23-30(39-31(40)29-16-7-8-20-37-29)32(41)38-27(18-17-24-10-3-1-4-11-24)19-21-44(42,43)28-14-5-2-6-15-28/h1-16,19-22,27,30H,17-18,23H2,(H,38,41)(H,39,40)/b21-19+/t27-,30-/m0/s1
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150n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229122
PNG
(4-methyl-N-((S)-1-oxo-1-((S)-5-phenyl-1-(phenylsul...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |w:35.38|
Show InChI InChI=1S/C33H37F3N4O4S/c1-39-18-20-40(21-19-39)32(42)38-30(24-26-11-8-12-27(23-26)33(34,35)36)31(41)37-28(16-15-25-9-4-2-5-10-25)17-22-45(43,44)29-13-6-3-7-14-29/h2-14,17,22-23,28,30H,15-16,18-21,24H2,1H3,(H,37,41)(H,38,42)/t28-,30-/m0/s1
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170n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229129
PNG
(4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
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220n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229133
PNG
(CHEMBL399591 | N-((S)-1-oxo-3-phenyl-1-((S)-5-phen...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1ccccn1
Show InChI InChI=1S/C32H31N3O4S/c36-31(29-18-10-11-22-33-29)35-30(24-26-14-6-2-7-15-26)32(37)34-27(20-19-25-12-4-1-5-13-25)21-23-40(38,39)28-16-8-3-9-17-28/h1-18,21-23,27,30H,19-20,24H2,(H,34,37)(H,35,36)/b23-21+/t27-,30-/m0/s1
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250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229125
PNG
(CHEMBL442284 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H33N3O4S/c1-25-11-10-14-27(23-25)24-31(36-32(37)30-17-8-9-21-34-30)33(38)35-28(19-18-26-12-4-2-5-13-26)20-22-41(39,40)29-15-6-3-7-16-29/h2-17,20-23,28,31H,18-19,24H2,1H3,(H,35,38)(H,36,37)/b22-20+/t28-,31-/m0/s1
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280n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229119
PNG
(3,5-difluoro-N-((S)-1-oxo-1-((S)-5-phenyl-1-(pheny...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C34H32F2N2O4S/c1-24-12-14-26(15-13-24)20-32(38-33(39)27-21-28(35)23-29(36)22-27)34(40)37-30(17-16-25-8-4-2-5-9-25)18-19-43(41,42)31-10-6-3-7-11-31/h2-15,18-19,21-23,30,32H,16-17,20H2,1H3,(H,37,40)(H,38,39)/b19-18+/t30-,32-/m0/s1
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350n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229126
PNG
(3,5-difluoro-N-((S)-1-oxo-3-phenyl-1-((S)-5-phenyl...)
Show SMILES Fc1cc(F)cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H30F2N2O4S/c34-27-21-26(22-28(35)23-27)32(38)37-31(20-25-12-6-2-7-13-25)33(39)36-29(17-16-24-10-4-1-5-11-24)18-19-42(40,41)30-14-8-3-9-15-30/h1-15,18-19,21-23,29,31H,16-17,20H2,(H,36,39)(H,37,38)/b19-18+/t29-,31-/m0/s1
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980n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229131
PNG
(CHEMBL252413 | N-((S)-1-oxo-1-((S)-5-phenyl-1-(phe...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C33H33N3O4S/c1-25-15-17-27(18-16-25)24-31(36-32(37)30-14-8-9-22-34-30)33(38)35-28(20-19-26-10-4-2-5-11-26)21-23-41(39,40)29-12-6-3-7-13-29/h2-18,21-23,28,31H,19-20,24H2,1H3,(H,35,38)(H,36,37)/b23-21+/t28-,31-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229130
PNG
(4-methyl-N-((S)-1-oxo-1-((S)-5-phenyl-1-(phenylsul...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |w:32.35|
Show InChI InChI=1S/C33H40N4O4S/c1-26-10-9-13-28(24-26)25-31(35-33(39)37-21-19-36(2)20-22-37)32(38)34-29(17-16-27-11-5-3-6-12-27)18-23-42(40,41)30-14-7-4-8-15-30/h3-15,18,23-24,29,31H,16-17,19-22,25H2,1-2H3,(H,34,38)(H,35,39)/t29-,31-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50229120
PNG
(4-methyl-N-((S)-1-oxo-1-((S)-5-phenyl-1-(phenylsul...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |w:31.34|
Show InChI InChI=1S/C31H37N5O4S/c1-35-18-20-36(21-19-35)31(38)34-29(23-26-11-8-17-32-24-26)30(37)33-27(15-14-25-9-4-2-5-10-25)16-22-41(39,40)28-12-6-3-7-13-28/h2-13,16-17,22,24,27,29H,14-15,18-21,23H2,1H3,(H,33,37)(H,34,38)/t27-,29-/m0/s1
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Article
PubMed
3.60E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain


Bioorg Med Chem Lett 18: 624-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.070
BindingDB Entry DOI: 10.7270/Q2DN44SC
More data for this
Ligand-Target Pair