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Compile Data Set for Download or QSAR

Found 784 hits Enz. Inhib. hit(s) with Target = 'Cruzipain'   
Target
(Institution)
LigandTarget
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)
BDBM50331776
PNG
((S)-4,4-dichloro-N-((S)-1-cyano-2-phenylethyl)-2-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(Cl)Cl)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
Show InChI InChI=1S/C28H26Cl2F3N3O3S/c1-40(38,39)23-13-11-20(12-14-23)19-7-9-21(10-8-19)26(28(31,32)33)36-24(16-25(29)30)27(37)35-22(17-34)15-18-5-3-2-4-6-18/h2-14,22,24-26,36H,15-16H2,1H3,(H,35,37)/t22-,24-,26-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 0.200n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)
BDBM50214542
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H32F3N3O3S/c1-20(2)17-27(29(37)35-25(19-34)18-21-7-5-4-6-8-21)36-28(30(31,32)33)24-11-9-22(10-12-24)23-13-15-26(16-14-23)40(3,38)39/h4-16,20,25,27-28,36H,17-18H2,1-3H3,(H,35,37)/t25-,27-,28-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331767
PNG
(1-(4'-((S)-1-((S)-1-((S)-1-cyano-2-(4-cyano-2-fluo...)
Show SMILES CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N
Show InChI InChI=1S/C33H31F4N5O2/c1-19(2)28(30(43)41-26(18-39)16-24-4-3-20(17-38)15-27(24)34)42-29(33(35,36)37)23-7-5-21(6-8-23)22-9-11-25(12-10-22)32(13-14-32)31(40)44/h3-12,15,19,26,28-29,42H,13-14,16H2,1-2H3,(H2,40,44)(H,41,43)/t26-,28-,29-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331769
PNG
((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...)
Show SMILES CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N
Show InChI InChI=1S/C30H28F4N4O3S/c1-18(2)27(29(39)37-24(17-36)15-23-5-4-19(16-35)14-26(23)31)38-28(30(32,33)34)22-8-6-20(7-9-22)21-10-12-25(13-11-21)42(3,40)41/h4-14,18,24,27-28,38H,15H2,1-3H3,(H,37,39)/t24-,27-,28-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303422
PNG
(6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...)
Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303421
PNG
(6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...)
Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)
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n/an/a 0.400n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50331768
PNG
((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...)
Show SMILES CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N
Show InChI InChI=1S/C31H28F6N4O2/c1-17(2)26(30(43)40-24(16-39)14-23-4-3-18(15-38)13-25(23)32)41-28(31(35,36)37)22-11-7-20(8-12-22)19-5-9-21(10-6-19)27(42)29(33)34/h3-13,17,24,26-29,41-42H,14H2,1-2H3,(H,40,43)/t24-,26-,27+,28-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303419
PNG
(4-(2,2-difluoroethylamino)-6-(3,5-difluorophenylam...)
Show SMILES FC(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(n1)C#N
Show InChI InChI=1S/C12H8F4N6/c13-6-1-7(14)3-8(2-6)19-12-21-10(4-17)20-11(22-12)18-5-9(15)16/h1-3,9H,5H2,(H2,18,19,20,21,22)
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n/an/a 1n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303434
PNG
(4-(cyclopentylamino)-6-(3-nitrophenylamino)-1,3,5-...)
Show SMILES [O-][N+](=O)c1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H15N7O2/c16-9-13-19-14(17-10-4-1-2-5-10)21-15(20-13)18-11-6-3-7-12(8-11)22(23)24/h3,6-8,10H,1-2,4-5H2,(H2,17,18,19,20,21)
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n/an/a 1n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331787
PNG
((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N
Show InChI InChI=1S/C31H29F5N4O3S/c1-30(2,33)16-27(29(41)39-24(18-38)15-23-5-4-19(17-37)14-26(23)32)40-28(31(34,35)36)22-8-6-20(7-9-22)21-10-12-25(13-11-21)44(3,42)43/h4-14,24,27-28,40H,15-16H2,1-3H3,(H,39,41)/t24-,27-,28-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM19518
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C26H32F3N5O/c1-18(2)17-23(25(35)32-12-11-30)33-24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)34-15-13-31-14-16-34/h3-10,18,23-24,31,33H,12-17H2,1-2H3,(H,32,35)/t23-,24-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303411
PNG
(4-(3-bromophenylamino)-6-(cyclopentylamino)-1,3,5-...)
Show SMILES Brc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H15BrN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303410
PNG
(4-(3-chlorophenylamino)-6-(cyclopentylamino)-1,3,5...)
Show SMILES Clc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H15ClN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331778
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-3-methyl-2-((S)-...)
Show SMILES CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C29H30F3N3O3S/c1-19(2)26(28(36)34-24(18-33)17-20-7-5-4-6-8-20)35-27(29(30,31)32)23-11-9-21(10-12-23)22-13-15-25(16-14-22)39(3,37)38/h4-16,19,24,26-27,35H,17H2,1-3H3,(H,34,36)/t24-,26-,27-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331771
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-methy...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(=O)N1CCOCC1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C37H40F4N4O3/c1-35(2,38)23-31(33(46)43-30(24-42)22-25-6-4-3-5-7-25)44-32(37(39,40)41)28-10-8-26(9-11-28)27-12-14-29(15-13-27)36(16-17-36)34(47)45-18-20-48-21-19-45/h3-15,30-32,44H,16-23H2,1-2H3,(H,43,46)/t30-,31-,32-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50126127
PNG
(CHEMBL3628943)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccn2nccc2n1)C1CCCC1
Show InChI InChI=1/C29H33F4N7O2/c1-3-4-9-22(23(41)17-42-28-26(32)20(30)14-21(31)27(28)33)40-16-24(37-38-40)29(2,18-7-5-6-8-18)34-15-19-11-13-39-25(36-19)10-12-35-39/h10-14,16,18,22,34H,3-9,15,17H2,1-2H3/t22?,29-/s2
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n/an/a 3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4834-7 (2015)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331770
PNG
(1-(4'-((S)-1-((S)-1-((S)-1-cyano-2-phenylethylamin...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C33H34F4N4O2/c1-31(2,34)19-27(29(42)40-26(20-38)18-21-6-4-3-5-7-21)41-28(33(35,36)37)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(16-17-32)30(39)43/h3-15,26-28,41H,16-19H2,1-2H3,(H2,39,43)(H,40,42)/t26-,27-,28-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
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
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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n/an/a 4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique


Citation and Details
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
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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n/an/a 4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303417
PNG
(4-(Cyclopentylamino)-6-(3,5-difluorophenylamino)-1...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H14F2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
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
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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n/an/a 5n/an/an/an/an/an/a



Universitat Jaume I

Curated by ChEMBL


Assay Description
Inhibition of cruzain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50126138
PNG
(CHEMBL3628938)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncsc2c1)C1CCCC1
Show InChI InChI=1/C30H33F4N5O2S/c1-3-4-9-23(24(40)16-41-29-27(33)20(31)13-21(32)28(29)34)39-15-26(37-38-39)30(2,19-7-5-6-8-19)36-14-18-10-11-22-25(12-18)42-17-35-22/h10-13,15,17,19,23,36H,3-9,14,16H2,1-2H3/t23?,30-/s2
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n/an/a 5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4834-7 (2015)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331786
PNG
((S)-N-((S)-1-cyano-2-(pyridin-4-yl)ethyl)-4-fluoro...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccncc1)C#N
Show InChI InChI=1S/C29H30F4N4O3S/c1-28(2,30)17-25(27(38)36-23(18-34)16-19-12-14-35-15-13-19)37-26(29(31,32)33)22-6-4-20(5-7-22)21-8-10-24(11-9-21)41(3,39)40/h4-15,23,25-26,37H,16-17H2,1-3H3,(H,36,38)/t23-,25-,26-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331779
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-2-cyclopropyl-2-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](C1CC1)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
Show InChI InChI=1S/C29H28F3N3O3S/c1-39(37,38)25-15-13-21(14-16-25)20-7-11-23(12-8-20)27(29(30,31)32)35-26(22-9-10-22)28(36)34-24(18-33)17-19-5-3-2-4-6-19/h2-8,11-16,22,24,26-27,35H,9-10,17H2,1H3,(H,34,36)/t24-,26-,27-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331777
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-3-phenyl-2-((S)-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
Show InChI InChI=1S/C33H30F3N3O3S/c1-43(41,42)29-18-16-26(17-19-29)25-12-14-27(15-13-25)31(33(34,35)36)39-30(21-24-10-6-3-7-11-24)32(40)38-28(22-37)20-23-8-4-2-5-9-23/h2-19,28,30-31,39H,20-21H2,1H3,(H,38,40)/t28-,30-,31-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331772
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-2-((S)-1-(4'-((R...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C31H31F6N3O2/c1-30(2,34)17-25(29(42)39-24(18-38)16-19-6-4-3-5-7-19)40-27(31(35,36)37)23-14-10-21(11-15-23)20-8-12-22(13-9-20)26(41)28(32)33/h3-15,24-28,40-41H,16-17H2,1-2H3,(H,39,42)/t24-,25-,26+,27-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331781
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-methy...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H31F4N3O3S/c1-29(2,31)18-26(28(38)36-24(19-35)17-20-7-5-4-6-8-20)37-27(30(32,33)34)23-11-9-21(10-12-23)22-13-15-25(16-14-22)41(3,39)40/h4-16,24,26-27,37H,17-18H2,1-3H3,(H,36,38)/t24-,26-,27-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50117291
PNG
(CHEMBL3613587)
Show SMILES NC(=S)N\N=C(/COc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
Show InChI InChI=1S/C15H12BrCl2N3OS/c16-10-3-1-9(2-4-10)14(20-21-15(19)23)8-22-11-5-6-12(17)13(18)7-11/h1-7H,8H2,(H3,19,21,23)/b20-14+
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n/an/a 8n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay


Eur J Med Chem 101: 818-35 (2015)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331773
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-methy...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)-c1ccncc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C34H32F4N4O/c1-33(2,35)21-30(32(43)41-29(22-39)20-23-6-4-3-5-7-23)42-31(34(36,37)38)28-14-12-25(13-15-28)24-8-10-26(11-9-24)27-16-18-40-19-17-27/h3-19,29-31,42H,20-21H2,1-2H3,(H,41,43)/t29-,30-,31-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50058809
PNG
(CHEMBL3329524)
Show SMILES C\C(=N/Nc1nc(cs1)-c1ccc2ccccc2c1)c1ccccn1
Show InChI InChI=1S/C20H16N4S/c1-14(18-8-4-5-11-21-18)23-24-20-22-19(13-25-20)17-10-9-15-6-2-3-7-16(15)12-17/h2-13H,1H3,(H,22,24)/b23-14+
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n/an/a 10n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before subst...


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50072137
PNG
(CHEMBL330585 | benzyl (S)-1-((S)-1-((S)-oxiran-2-y...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1
Show InChI InChI=1S/C29H30N2O5/c32-27(26-20-35-26)24(17-16-21-10-4-1-5-11-21)30-28(33)25(18-22-12-6-2-7-13-22)31-29(34)36-19-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2,(H,30,33)(H,31,34)/t24-,25-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Universitat Jaume I

Curated by ChEMBL


Assay Description
Inhibition of cruzain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303435
PNG
(4-(cyclopentylamino)-6-(3-fluorophenylamino)-1,3,5...)
Show SMILES Fc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H15FN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)
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n/an/a 10n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303418
PNG
(4-(cyclopentylamino)-6-(3,5-dichlorophenylamino)-1...)
Show SMILES Clc1cc(Cl)cc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H14Cl2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 10n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50331775
PNG
((S)-N-((S)-1-cyano-2-phenylethyl)-3-cyclopropyl-2-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
Show InChI InChI=1S/C30H30F3N3O3S/c1-40(38,39)26-15-13-23(14-16-26)22-9-11-24(12-10-22)28(30(31,32)33)36-27(18-21-7-8-21)29(37)35-25(19-34)17-20-5-3-2-4-6-20/h2-6,9-16,21,25,27-28,36H,7-8,17-18H2,1H3,(H,35,37)/t25-,27-,28-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331788
PNG
((S)-N-((R)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@H](Cc1ccc(cc1F)C#N)C#N
Show InChI InChI=1S/C31H29F5N4O3S/c1-30(2,33)16-27(29(41)39-24(18-38)15-23-5-4-19(17-37)14-26(23)32)40-28(31(34,35)36)22-8-6-20(7-9-22)21-10-12-25(13-11-21)44(3,42)43/h4-14,24,27-28,40H,15-16H2,1-3H3,(H,39,41)/t24-,27+,28+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189273
PNG
(1-(7-bromo-3,4-dihydronaphthalen-1(2H)-ylidene)thi...)
Show SMILES NC(=S)NN=C1CCCc2ccc(Br)cc12
Show InChI InChI=1S/C11H12BrN3S/c12-8-5-4-7-2-1-3-10(9(7)6-8)14-15-11(13)16/h4-6H,1-3H2,(H3,13,15,16)
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n/an/a 17n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303421
PNG
(6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...)
Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)
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n/an/a 18n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303437
PNG
(9-cyclopentyl-6-(3,5-difluorophenylamino)-9H-purin...)
Show SMILES Fc1cc(F)cc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H14F2N6/c18-10-5-11(19)7-12(6-10)22-16-15-17(24-14(8-20)23-16)25(9-21-15)13-3-1-2-4-13/h5-7,9,13H,1-4H2,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50157204
PNG
((1E)-1-(3,4-dichlorophenyl)pentan-1-one thiosemica...)
Show SMILES CCCCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H15Cl2N3S/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H3,15,17,18)
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n/an/a 19n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114608
PNG
((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...)
Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)
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n/an/a 20n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein


J Med Chem 45: 2695-707 (2002)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50226103
PNG
((2S,3R)-ethyl 3-((S)-2-((S)-2-(benzyloxycarbonyl)-...)
Show SMILES CCOC(=O)[C@H]1O[C@H]1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H34N2O7/c1-2-39-31(37)29-28(41-29)27(35)25(19-18-22-12-6-3-7-13-22)33-30(36)26(20-23-14-8-4-9-15-23)34-32(38)40-21-24-16-10-5-11-17-24/h3-17,25-26,28-29H,2,18-21H2,1H3,(H,33,36)(H,34,38)/t25-,26-,28-,29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Universitat Jaume I

Curated by ChEMBL


Assay Description
Inhibition of cruzain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114631
PNG
((1E)-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-on...)
Show SMILES CCC(=NNC(N)=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C12H11F6N3S/c1-2-9(20-21-10(19)22)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,2H2,1H3,(H3,19,21,22)
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n/an/a 20n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein


J Med Chem 45: 2695-707 (2002)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189279
PNG
(1-(bis(3-bromophenyl)methylene)thiosemicarbazide |...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11Br2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
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n/an/a 24n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303419
PNG
(4-(2,2-difluoroethylamino)-6-(3,5-difluorophenylam...)
Show SMILES FC(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(n1)C#N
Show InChI InChI=1S/C12H8F4N6/c13-6-1-7(14)3-8(2-6)19-12-21-10(4-17)20-11(22-12)18-5-9(15)16/h1-3,9H,5H2,(H2,18,19,20,21,22)
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n/an/a 25n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50126137
PNG
(CHEMBL3628939)
Show SMILES C[C@](NCc1ccc2ncsc2c1)(C1CCCC1)c1cn(nn1)C(CCS(C)(=O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
Show InChI InChI=1/C29H31F4N5O4S2/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)43-16-34-21)25-14-38(37-36-25)22(9-10-44(2,40)41)23(39)15-42-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/s2
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n/an/a 25n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4834-7 (2015)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50306600
PNG
(3-(4-((S)-1-cyclopentyl-1-(quinolin-6-ylmethylamin...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCC1
Show InChI InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4834-7 (2015)

More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50393871
PNG
(CHEMBL2158234)
Show SMILES Brc1ccc(cc1)-c1noc(n1)C(=O)NN=Cc1ccc2OCOc2c1
Show InChI InChI=1S/C17H11BrN4O4/c18-12-4-2-11(3-5-12)15-20-17(26-22-15)16(23)21-19-8-10-1-6-13-14(7-10)25-9-24-13/h1-8H,9H2,(H,21,23)
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n/an/a 30n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
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