Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50001987   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cruzipain (Trypanosoma cruzi)	BDBM50451625 (CHEMBL4217414) Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N |r| Show InChI InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451631 (CHEMBL4212454) Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(nn1C)C(C)(C)C |r| Show InChI InChI=1S/C21H28N6O2/c1-21(2,3)18-13-17(26(5)24-18)19(28)23-16(12-15-10-8-7-9-11-15)20(29)27(6)25(4)14-22/h7-11,13,16H,12H2,1-6H3,(H,23,28)/t16-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50304793 ((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-ox...) Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451622 (CHEMBL4218185) Show SMILES O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C19H20N2O4/c22-12-11-20-18(23)17(13-15-7-3-1-4-8-15)21-19(24)25-14-16-9-5-2-6-10-16/h1-10,12,17H,11,13-14H2,(H,20,23)(H,21,24)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451630 (CHEMBL4212989) Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N |r| Show InChI InChI=1S/C14H26N4O3/c1-10(2)8-11(12(19)18(7)17(6)9-15)16-13(20)21-14(3,4)5/h10-11H,8H2,1-7H3,(H,16,20)/t11-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451627 (CHEMBL4213786) Show SMILES ON=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C19H21N3O4/c23-18(20-11-12-21-25)17(13-15-7-3-1-4-8-15)22-19(24)26-14-16-9-5-2-6-10-16/h1-10,12,17,25H,11,13-14H2,(H,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM20096 (CHEMBL344174 | benzyl N-[(1S)-1-[(cyanomethyl)carb...) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC#N)OCc1ccccc1 |r| Show InChI InChI=1S/C19H19N3O3/c20-11-12-21-18(23)17(13-15-7-3-1-4-8-15)22-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)(H,22,24)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451623 (CHEMBL4204523) Show SMILES CCOC(=O)\C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C23H26N2O5/c1-2-29-21(26)14-9-15-24-22(27)20(16-18-10-5-3-6-11-18)25-23(28)30-17-19-12-7-4-8-13-19/h3-14,20H,2,15-17H2,1H3,(H,24,27)(H,25,28)/b14-9+/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451634 (CHEMBL4213247) Show SMILES O=CC1(CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C21H22N2O4/c24-15-21(11-12-21)23-19(25)18(13-16-7-3-1-4-8-16)22-20(26)27-14-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,22,26)(H,23,25)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451635 (CHEMBL4217658) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N)OCc1ccccc1 |r| Show InChI InChI=1S/C21H21N3O3/c22-15-21(11-12-21)24-19(25)18(13-16-7-3-1-4-8-16)23-20(26)27-14-17-9-5-2-6-10-17/h1-10,18H,11-14H2,(H,23,26)(H,24,25)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451629 (CHEMBL4215936) Show SMILES CCOC(=O)\C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C23H26N2O5/c1-2-29-21(26)14-9-15-24-22(27)20(16-18-10-5-3-6-11-18)25-23(28)30-17-19-12-7-4-8-13-19/h3-14,20H,2,15-17H2,1H3,(H,24,27)(H,25,28)/b14-9-/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451621 (CHEMBL4208861) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cnoc1)OCc1ccccc1 |r| Show InChI InChI=1S/C20H19N3O4/c24-19(22-17-12-21-27-14-17)18(11-15-7-3-1-4-8-15)23-20(25)26-13-16-9-5-2-6-10-16/h1-10,12,14,18H,11,13H2,(H,22,24)(H,23,25)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451628 (CHEMBL4209401) Show SMILES Cc1coc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1 |r| Show InChI InChI=1S/C21H21N3O4/c1-15-13-27-20(22-15)24-19(25)18(12-16-8-4-2-5-9-16)23-21(26)28-14-17-10-6-3-7-11-17/h2-11,13,18H,12,14H2,1H3,(H,23,26)(H,22,24,25)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451633 (CHEMBL4213366) Show SMILES CCOC(=O)\C=C\C1(CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C25H28N2O5/c1-2-31-22(28)13-14-25(15-16-25)27-23(29)21(17-19-9-5-3-6-10-19)26-24(30)32-18-20-11-7-4-8-12-20/h3-14,21H,2,15-18H2,1H3,(H,26,30)(H,27,29)/b14-13+/t21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.26E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451632 (CHEMBL4203721) Show SMILES CCN(CC)C(=O)\C=C\C1(CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C27H33N3O4/c1-3-30(4-2)24(31)15-16-27(17-18-27)29-25(32)23(19-21-11-7-5-8-12-21)28-26(33)34-20-22-13-9-6-10-14-22/h5-16,23H,3-4,17-20H2,1-2H3,(H,28,33)(H,29,32)/b16-15+/t23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50451626 (CHEMBL4208600) Show SMILES CNC(=O)\C=C\C1(CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C24H27N3O4/c1-25-21(28)12-13-24(14-15-24)27-22(29)20(16-18-8-4-2-5-9-18)26-23(30)31-17-19-10-6-3-7-11-19/h2-13,20H,14-17H2,1H3,(H,25,28)(H,26,30)(H,27,29)/b13-12+/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method				Bioorg Med Chem Lett 27: 5031-5035 (2017) Article DOI: 10.1016/j.bmcl.2017.10.002 BindingDB Entry DOI: 10.7270/Q2125W7D
					More data for this Ligand-Target Pair