Compile Data Set for Download or QSAR
Found 20 Enz. Inhib. hit(s) with all data for entry = 50014943
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50229129(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
Affinity DataKi:  0.200nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50286450(CHEMBL128135 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)/t23-,24-/m0/s1
Affinity DataKi:  0.440nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581372(CHEMBL5079418)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=O
Show InChI InChI=1S/C25H32N4O3/c1-28-14-16-29(17-15-28)25(32)27-23(18-21-10-6-3-7-11-21)24(31)26-22(19-30)13-12-20-8-4-2-5-9-20/h2-11,19,22-23H,12-18H2,1H3,(H,26,31)(H,27,32)/t22-,23-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581371(CHEMBL5081709)
Show SMILES COC(=O)c1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H28N2O7/c1-35-26(32)20-12-13-24-21(15-20)16-23(27(33)37-24)29-25(31)22(14-18-8-4-2-5-9-18)30-28(34)36-17-19-10-6-3-7-11-19/h2-13,15,22-23,27,33H,14,16-17H2,1H3,(H,29,31)(H,30,34)/t22-,23-,27?/m0/s1
Affinity DataKi:  18nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581366(CHEMBL5079571)
Show SMILES COc1ccccc1C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C28H30N2O5/c1-34-26-15-9-8-14-23(26)17-24(19-31)30-28(33)25(16-21-10-4-2-5-11-21)29-18-27(32)35-20-22-12-6-3-7-13-22/h2-15,19,24-25,29H,16-18,20H2,1H3,(H,30,33)/t24-,25-/m0/s1
Affinity DataKi:  22nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581373(CHEMBL5084365)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1O
Show InChI InChI=1S/C24H30N4O4/c1-27-11-13-28(14-12-27)24(31)26-19(15-17-7-3-2-4-8-17)22(29)25-20-16-18-9-5-6-10-21(18)32-23(20)30/h2-10,19-20,23,30H,11-16H2,1H3,(H,25,29)(H,26,31)/t19-,20-,23?/m0/s1
Affinity DataKi:  47nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581370(CHEMBL5080091)
Show SMILES OC1Oc2ccc(F)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H25FN2O5/c27-20-11-12-23-19(14-20)15-22(25(31)34-23)28-24(30)21(13-17-7-3-1-4-8-17)29-26(32)33-16-18-9-5-2-6-10-18/h1-12,14,21-22,25,31H,13,15-16H2,(H,28,30)(H,29,32)/t21-,22-,25?/m0/s1
Affinity DataKi:  48nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581363(CHEMBL5076256)
Show SMILES OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26N2O5/c29-24(27-22-16-20-13-7-8-14-23(20)33-25(22)30)21(15-18-9-3-1-4-10-18)28-26(31)32-17-19-11-5-2-6-12-19/h1-14,21-22,25,30H,15-17H2,(H,27,29)(H,28,31)/t21-,22-,25?/m0/s1
Affinity DataKi:  49nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProcathepsin L(Homo sapiens (Human))
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581379(CHEMBL5079773)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C=O
Affinity DataKi:  53nMAssay Description:Inhibition of human Cathepsin LMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581369(CHEMBL5082439)
Show SMILES OC1Oc2ccc(Cl)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H25ClN2O5/c27-20-11-12-23-19(14-20)15-22(25(31)34-23)28-24(30)21(13-17-7-3-1-4-8-17)29-26(32)33-16-18-9-5-2-6-10-18/h1-12,14,21-22,25,31H,13,15-16H2,(H,28,30)(H,29,32)/t21-,22-,25?/m0/s1
Affinity DataKi:  74nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581368(CHEMBL5089591)
Show SMILES Cc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H28N2O5/c1-18-12-13-24-21(14-18)16-23(26(31)34-24)28-25(30)22(15-19-8-4-2-5-9-19)29-27(32)33-17-20-10-6-3-7-11-20/h2-14,22-23,26,31H,15-17H2,1H3,(H,28,30)(H,29,32)/t22-,23-,26?/m0/s1
Affinity DataKi:  103nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581367(CHEMBL5079029)
Show SMILES COc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H28N2O6/c1-33-21-12-13-24-20(15-21)16-23(26(31)35-24)28-25(30)22(14-18-8-4-2-5-9-18)29-27(32)34-17-19-10-6-3-7-11-19/h2-13,15,22-23,26,31H,14,16-17H2,1H3,(H,28,30)(H,29,32)/t22-,23-,26?/m0/s1
Affinity DataKi:  350nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581374(CHEMBL5091908)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1OC(C)=O
Show InChI InChI=1S/C26H32N4O5/c1-18(31)34-25-22(17-20-10-6-7-11-23(20)35-25)27-24(32)21(16-19-8-4-3-5-9-19)28-26(33)30-14-12-29(2)13-15-30/h3-11,21-22,25H,12-17H2,1-2H3,(H,27,32)(H,28,33)/t21-,22-,25?/m0/s1
Affinity DataKi:  1.00E+3nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581378(CHEMBL5077312)
Show SMILES CC(C)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
Show InChI InChI=1S/C27H36N4O4/c1-19(2)34-26-23(18-21-11-7-8-12-24(21)35-26)28-25(32)22(17-20-9-5-4-6-10-20)29-27(33)31-15-13-30(3)14-16-31/h4-12,19,22-23,26H,13-18H2,1-3H3,(H,28,32)(H,29,33)/t22-,23-,26?/m0/s1
Affinity DataKi: >5.00E+3nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581375(CHEMBL5092503)
Show SMILES CCC(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
Show InChI InChI=1S/C27H34N4O5/c1-3-24(32)36-26-22(18-20-11-7-8-12-23(20)35-26)28-25(33)21(17-19-9-5-4-6-10-19)29-27(34)31-15-13-30(2)14-16-31/h4-12,21-22,26H,3,13-18H2,1-2H3,(H,28,33)(H,29,34)/t21-,22-,26?/m0/s1
Affinity DataKi: >5.00E+3nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581376(CHEMBL5079476)
Show SMILES CC(C)C(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H36N4O5/c1-19(2)26(34)37-27-23(18-21-11-7-8-12-24(21)36-27)29-25(33)22(17-20-9-5-4-6-10-20)30-28(35)32-15-13-31(3)14-16-32/h4-12,19,22-23,27H,13-18H2,1-3H3,(H,29,33)(H,30,35)/t22-,23-,27?/m0/s1
Affinity DataKi: >5.00E+3nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581377(CHEMBL5082504)
Show SMILES CCOC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
Show InChI InChI=1S/C26H34N4O4/c1-3-33-25-22(18-20-11-7-8-12-23(20)34-25)27-24(31)21(17-19-9-5-4-6-10-19)28-26(32)30-15-13-29(2)14-16-30/h4-12,21-22,25H,3,13-18H2,1-2H3,(H,27,31)(H,28,32)/t21-,22-,25?/m0/s1
Affinity DataKi: >5.00E+3nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581365(CHEMBL5072701)
Show SMILES OC[C@H](Cc1ccccc1O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H30N2O5/c30-18-23(16-22-13-7-8-14-25(22)31)29-27(33)24(15-20-9-3-1-4-10-20)28-17-26(32)34-19-21-11-5-2-6-12-21/h1-14,23-24,28,30-31H,15-19H2,(H,29,33)/t23-,24-/m0/s1
Affinity DataKi: >1.00E+4nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCruzipain(Trypanosoma cruzi)
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50581364(CHEMBL5079046)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1S/C25H32N4O3/c1-28-11-13-29(14-12-28)25(32)27-22(15-18-7-3-2-4-8-18)24(31)26-21-16-19-9-5-6-10-20(19)17-23(21)30/h2-10,21-23,30H,11-17H2,1H3,(H,26,31)(H,27,32)/t21-,22+,23-/m1/s1
Affinity DataKi: >1.00E+5nMAssay Description:Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCalpain-1 catalytic subunit(Homo sapiens (Human))
Texas A&M University

Curated by ChEMBL
LigandPNGBDBM50114340((S)-2-(4-Fluoro-benzenesulfonylamino)-N-((S)-1-for...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C)C=O
Show InChI InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
Affinity DataIC50: 22nMAssay Description:Inhibition of human Calpain-1 incubated for 60 mins by Bio-Rad protein assay dye reagent based assayMore data for this Ligand-Target Pair