Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'villela' and Initial = 'fs'   

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)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD 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
TBA					Assay Description Mixed inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris by Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50117291 (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+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2015.06.048 BindingDB Entry DOI: 10.7270/Q22R3TG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50117285 (CHEMBL3613583) Show SMILES NC(=S)N\N=C(/COc1ccc(F)c(Cl)c1)c1ccc(Br)cc1 Show InChI InChI=1S/C15H12BrClFN3OS/c16-10-3-1-9(2-4-10)14(20-21-15(19)23)8-22-11-5-6-13(18)12(17)7-11/h1-7H,8H2,(H3,19,21,23)/b20-14+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2015.06.048 BindingDB Entry DOI: 10.7270/Q22R3TG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50117281 (CHEMBL3613582) Show SMILES NC(=S)N\N=C(/COc1ccc(F)cc1)c1ccc(Br)cc1 Show InChI InChI=1S/C15H13BrFN3OS/c16-11-3-1-10(2-4-11)14(19-20-15(18)22)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H3,18,20,22)/b19-14+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2015.06.048 BindingDB Entry DOI: 10.7270/Q22R3TG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50117278 (CHEMBL3613569) Show SMILES NC(=S)N\N=C(\COc1ccc(Br)cc1)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H18BrN3OS/c22-18-10-12-19(13-11-18)26-14-20(24-25-21(23)27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2,(H3,23,25,27)/b24-20-	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2015.06.048 BindingDB Entry DOI: 10.7270/Q22R3TG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546137 (CHEMBL582420 | MMV019202 | TCMDC-123752) Show SMILES CCOc1cccc(c1)C(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50516805 (CHEMBL3785388) Show SMILES Cc1ccc(C)c(SC\C=N\NC(N)=S)c1 Show InChI InChI=1S/C11H15N3S2/c1-8-3-4-9(2)10(7-8)16-6-5-13-14-11(12)15/h3-5,7H,6H2,1-2H3,(H3,12,14,15)/b13-5+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins b...				Eur J Med Chem 180: 191-203 (2019) Article DOI: 10.1016/j.ejmech.2019.07.018 BindingDB Entry DOI: 10.7270/Q2M90D1Q
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546139 (CHEMBL533921 | MMV666072 | TCMDC-124653) Show SMILES COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546139 (CHEMBL533921 | MMV666072 | TCMDC-124653) Show SMILES COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50516806 (CHEMBL3787052) Show SMILES NC(=S)N\N=C\CSc1cccc(Cl)c1 Show InChI InChI=1S/C9H10ClN3S2/c10-7-2-1-3-8(6-7)15-5-4-12-13-9(11)14/h1-4,6H,5H2,(H3,11,13,14)/b12-4+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins b...				Eur J Med Chem 180: 191-203 (2019) Article DOI: 10.1016/j.ejmech.2019.07.018 BindingDB Entry DOI: 10.7270/Q2M90D1Q
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50518231 (CHEMBL597248 | GNF-Pf-4180 | MMV006169) Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1 Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured ...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50546138 (CHEMBL4793916) Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50546136 (CHEMBL531738) Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by f...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.06.062 BindingDB Entry DOI: 10.7270/Q2HM5D27
					More data for this Ligand-Target Pair