Compile Data Set for Download or QSAR
Found 10 Enz. Inhib. hit(s) with all data for entry = 50031080
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306596(3-(4-((S)-4-methyl-2-(quinolin-6-ylmethylamino)pen...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@](C)(CC(C)C)NCc1ccc2ncccc2c1
Show InChI InChI=1S/C31H35F4N5O2/c1-5-6-9-25(26(41)18-42-30-28(34)22(32)14-23(33)29(30)35)40-17-27(38-39-40)31(4,15-19(2)3)37-16-20-10-11-24-21(13-20)8-7-12-36-24/h7-8,10-14,17,19,25,37H,5-6,9,15-16,18H2,1-4H3/t25?,31-/m0/s1
Affinity DataKi:  100nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306600(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
Affinity DataKi:  110nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306598(3-(4-((S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCC1
Show InChI InChI=1S/C31H33F4N5O2/c1-3-4-10-25(26(41)18-42-30-28(34)22(32)15-23(33)29(30)35)40-17-27(38-39-40)31(2,21-8-5-9-21)37-16-19-11-12-24-20(14-19)7-6-13-36-24/h6-7,11-15,17,21,25,37H,3-5,8-10,16,18H2,1-2H3/t25?,31-/m0/s1
Affinity DataKi:  130nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306597(3-(4-((S)-4-methyl-2-(quinolin-6-ylmethylamino)pen...)
Show SMILES CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@](C)(CC(C)C)NCc1ccc2ncccc2c1
Show InChI InChI=1S/C29H31F4N5O2/c1-5-23(24(39)16-40-28-26(32)20(30)12-21(31)27(28)33)38-15-25(36-37-38)29(4,13-17(2)3)35-14-18-8-9-22-19(11-18)7-6-10-34-22/h6-12,15,17,23,35H,5,13-14,16H2,1-4H3/t23?,29-/m0/s1
Affinity DataKi:  190nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306599(3-(4-((S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino...)
Show SMILES CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCC1
Show InChI InChI=1S/C29H29F4N5O2/c1-3-23(24(39)16-40-28-26(32)20(30)13-21(31)27(28)33)38-15-25(36-37-38)29(2,19-7-4-8-19)35-14-17-9-10-22-18(12-17)6-5-11-34-22/h5-6,9-13,15,19,23,35H,3-4,7-8,14,16H2,1-2H3/t23?,29-/m0/s1
Affinity DataKi:  350nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306592(3-(4-((S)-3-methyl-2-(quinolin-6-ylmethylamino)but...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C(C)C
Show InChI InChI=1S/C30H33F4N5O2/c1-5-6-9-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(4,18(2)3)36-15-19-10-11-23-20(13-19)8-7-12-35-23/h7-8,10-14,16,18,24,36H,5-6,9,15,17H2,1-4H3/t24?,30-/m0/s1
Affinity DataKi:  460nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306595(3-(4-((S)-1-cyclopropyl-1-(quinolin-6-ylmethylamin...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CC1
Show InChI InChI=1S/C30H31F4N5O2/c1-3-4-7-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(2,20-9-10-20)36-15-18-8-11-23-19(13-18)6-5-12-35-23/h5-6,8,11-14,16,20,24,36H,3-4,7,9-10,15,17H2,1-2H3/t24?,30-/m0/s1
Affinity DataKi:  940nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306593(3-(4-((S)-3-methyl-2-(quinolin-6-ylmethylamino)but...)
Show SMILES CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C(C)C
Show InChI InChI=1S/C28H29F4N5O2/c1-5-22(23(38)15-39-27-25(31)19(29)12-20(30)26(27)32)37-14-24(35-36-37)28(4,16(2)3)34-13-17-8-9-21-18(11-17)7-6-10-33-21/h6-12,14,16,22,34H,5,13,15H2,1-4H3/t22?,28-/m0/s1
Affinity DataKi:  1.04E+3nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306601(3-(4-((S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino...)
Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCCC1
Show InChI InChI=1S/C33H37F4N5O2/c1-3-4-12-27(28(43)20-44-32-30(36)24(34)17-25(35)31(32)37)42-19-29(40-41-42)33(2,23-10-6-5-7-11-23)39-18-21-13-14-26-22(16-21)9-8-15-38-26/h8-9,13-17,19,23,27,39H,3-7,10-12,18,20H2,1-2H3/t27?,33-/m0/s1
Affinity DataKi:  1.22E+3nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair
TargetCruzipain(Trypanosoma cruzi)
University of California

Curated by ChEMBL
LigandPNGBDBM50306594(3-(4-((S)-3-methyl-2-(quinolin-6-ylmethylamino)but...)
Show SMILES CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(nn1)C(C)C(=O)COc1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C27H27F4N5O2/c1-15(2)27(4,33-12-17-7-8-21-18(10-17)6-5-9-32-21)23-13-36(35-34-23)16(3)22(37)14-38-26-24(30)19(28)11-20(29)25(26)31/h5-11,13,15-16,33H,12,14H2,1-4H3/t16?,27-/m0/s1
Affinity DataKi:  6.76E+3nMAssay Description:Inhibition of Trypanosoma cruzi cruzainMore data for this Ligand-Target Pair