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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Cruzipain' and Ligand = 'BDBM50229129'   
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)
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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0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
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)
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 S£o Paulo

Curated by ChEMBL


Assay Description
Irreversible inhibition of Trypanosoma cruzi cruzipain


J Med Chem 62: 10497-10525 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00683
BindingDB Entry DOI: 10.7270/Q2K93BT1
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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n/an/a 0.200n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorometric assay


J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
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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PubMed
n/an/a 2n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay


J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
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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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


Bioorg Med Chem Lett 18: 5860-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.012
BindingDB Entry DOI: 10.7270/Q21N80Z2
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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PubMed
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


Bioorg Med Chem Lett 19: 6218-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.098
BindingDB Entry DOI: 10.7270/Q26973PF
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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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Universitat Jaume I

Curated by ChEMBL


Assay Description
Inhibition of cruzain


Bioorg Med Chem Lett 17: 6697-700 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.056
BindingDB Entry DOI: 10.7270/Q2NG4RG7
More data for this
Ligand-Target Pair