Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'simone' and Initial = 'ca'   

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)	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)	BDBM50393871 (CHEMBL2158234) Show SMILES Brc1ccc(cc1)-c1noc(n1)C(=O)NN=Cc1ccc2OCOc2c1 |w:16.18| Show InChI InChI=1S/C17H11BrN4O4/c18-12-4-2-11(3-5-12)15-20-17(26-22-15)16(23)21-19-8-10-1-6-13-14(7-10)25-9-24-13/h1-8H,9H2,(H,21,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	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 cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins				Bioorg Med Chem 20: 6423-33 (2012) Article DOI: 10.1016/j.bmc.2012.08.047 BindingDB Entry DOI: 10.7270/Q2W95B8D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50393873 (CHEMBL2158132) Show SMILES COc1cc(C=NNC(=O)c2nc(no2)-c2ccc(Cl)cc2)ccc1O |w:5.4| Show InChI InChI=1S/C17H13ClN4O4/c1-25-14-8-10(2-7-13(14)23)9-19-21-16(24)17-20-15(22-26-17)11-3-5-12(18)6-4-11/h2-9,23H,1H3,(H,21,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	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 cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins				Bioorg Med Chem 20: 6423-33 (2012) Article DOI: 10.1016/j.bmc.2012.08.047 BindingDB Entry DOI: 10.7270/Q2W95B8D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114613 ((1E)-1-(3-bromophenyl)propan-1-one thiosemicarbazo...) Show SMILES CCC(=NNC(N)=S)c1cccc(Br)c1 |w:3.3| Show InChI InChI=1S/C10H12BrN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114653 ((1E)-1-(3,4-dichlorophenyl)ethan-1-one thiosemicar...) Show SMILES CC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:2.2| Show InChI InChI=1S/C9H9Cl2N3S/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H3,12,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	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 Cruzain using Z-FR-AMC as substrate by fluorescence assay				Bioorg Med Chem 23: 7478-86 (2015) Article DOI: 10.1016/j.bmc.2015.10.048 BindingDB Entry DOI: 10.7270/Q2KH0Q4J
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330929 (2-[(p-Methylphenyl)thiopropylidenehydrazinyl]-5-me...) Show SMILES Cc1sc(N=NCCCSc2ccccc2)nc1S |w:4.3| Show InChI InChI=1S/C13H15N3S3/c1-10-12(17)15-13(19-10)16-14-8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					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)	BDBM50114653 ((1E)-1-(3,4-dichlorophenyl)ethan-1-one thiosemicar...) Show SMILES CC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:2.2| Show InChI InChI=1S/C9H9Cl2N3S/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H3,12,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330926 (2-[(p-Chlorophenylthio)propylide-1-enehydrazinyl]-...) Show SMILES Cc1sc(N=NCCCSc2ccc(Cl)cc2)nc1O |w:4.3| Show InChI InChI=1S/C13H14ClN3OS2/c1-9-12(18)16-13(20-9)17-15-7-2-8-19-11-5-3-10(14)4-6-11/h3-6,18H,2,7-8H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50393872 (CHEMBL2158133) Show SMILES COc1cc(C=NNC(=O)c2nc(no2)-c2ccc(Br)cc2)ccc1O |w:5.4| Show InChI InChI=1S/C17H13BrN4O4/c1-25-14-8-10(2-7-13(14)23)9-19-21-16(24)17-20-15(22-26-17)11-3-5-12(18)6-4-11/h2-9,23H,1H3,(H,21,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	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 cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins				Bioorg Med Chem 20: 6423-33 (2012) Article DOI: 10.1016/j.bmc.2012.08.047 BindingDB Entry DOI: 10.7270/Q2W95B8D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330928 (2-[(Phenylthio)propylide-1-enehydrazinyl]-5-methyl...) Show SMILES Cc1sc(N=NCCCSc2ccccc2)nc1O |w:4.3| Show InChI InChI=1S/C13H15N3OS2/c1-10-12(17)15-13(19-10)16-14-8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3	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
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330928 (2-[(Phenylthio)propylide-1-enehydrazinyl]-5-methyl...) Show SMILES Cc1sc(N=NCCCSc2ccccc2)nc1O |w:4.3| Show InChI InChI=1S/C13H15N3OS2/c1-10-12(17)15-13(19-10)16-14-8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					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
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201785 (CHEMBL3939072) Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)-c1cn(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C29H24N4O3Se/c1-29(2)28(24-26(35)25(34)21-13-6-7-14-22(21)27(24)36-29)30-19-10-8-9-18(15-19)23-16-33(32-31-23)17-37-20-11-4-3-5-12-20/h3-16,28,30H,17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201770 (CHEMBL3966682) Show SMILES CC1(C)OC2=C(C1n1cc(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C23H19N3O3Se/c1-23(2)22(26-12-14(24-25-26)13-30-15-8-4-3-5-9-15)18-20(28)19(27)16-10-6-7-11-17(16)21(18)29-23/h3-12,22H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201813 (CHEMBL584338) Show SMILES CC1(C)OC2=C(C1Nc1ccc(F)c(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H15FN2O5/c1-20(2)19(22-10-7-8-13(21)14(9-10)23(26)27)15-17(25)16(24)11-5-3-4-6-12(11)18(15)28-20/h3-9,19,22H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201797 (CHEMBL516585) Show SMILES CC1(C)OC2=C(C1Nc1ccc(cc1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-7-9-12(10-8-11)22(25)26)15-17(24)16(23)13-5-3-4-6-14(13)18(15)27-20/h3-10,19,21H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201786 (CHEMBL1098543) Show SMILES COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c(c1)[N+]([O-])=O |c:8| Show InChI InChI=1S/C21H18N2O6/c1-21(2)20(22-14-9-8-11(28-3)10-15(14)23(26)27)16-18(25)17(24)12-6-4-5-7-13(12)19(16)29-21/h4-10,20,22H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201799 (CHEMBL238792) Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-6-5-7-12(10-11)22(25)26)15-17(24)16(23)13-8-3-4-9-14(13)18(15)27-20/h3-10,19,21H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201813 (CHEMBL584338) Show SMILES CC1(C)OC2=C(C1Nc1ccc(F)c(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H15FN2O5/c1-20(2)19(22-10-7-8-13(21)14(9-10)23(26)27)15-17(25)16(24)11-5-3-4-6-12(11)18(15)28-20/h3-9,19,22H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201797 (CHEMBL516585) Show SMILES CC1(C)OC2=C(C1Nc1ccc(cc1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-7-9-12(10-8-11)22(25)26)15-17(24)16(23)13-5-3-4-6-14(13)18(15)27-20/h3-10,19,21H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201785 (CHEMBL3939072) Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)-c1cn(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C29H24N4O3Se/c1-29(2)28(24-26(35)25(34)21-13-6-7-14-22(21)27(24)36-29)30-19-10-8-9-18(15-19)23-16-33(32-31-23)17-37-20-11-4-3-5-12-20/h3-16,28,30H,17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201770 (CHEMBL3966682) Show SMILES CC1(C)OC2=C(C1n1cc(C[Se]c3ccccc3)nn1)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C23H19N3O3Se/c1-23(2)22(26-12-14(24-25-26)13-30-15-8-4-3-5-9-15)18-20(28)19(27)16-10-6-7-11-17(16)21(18)29-23/h3-12,22H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201786 (CHEMBL1098543) Show SMILES COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c(c1)[N+]([O-])=O |c:8| Show InChI InChI=1S/C21H18N2O6/c1-21(2)20(22-14-9-8-11(28-3)10-15(14)23(26)27)16-18(25)17(24)12-6-4-5-7-13(12)19(16)29-21/h4-10,20,22H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50201799 (CHEMBL238792) Show SMILES CC1(C)OC2=C(C1Nc1cccc(c1)[N+]([O-])=O)C(=O)C(=O)c1ccccc21 |c:4| Show InChI InChI=1S/C20H16N2O5/c1-20(2)19(21-11-6-5-7-12(10-11)22(25)26)15-17(24)16(23)13-8-3-4-9-14(13)18(15)27-20/h3-10,19,21H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5| Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400185 (CHEMBL2180342) Show SMILES CC(C)C1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccccc1 |w:7.6,5.18| Show InChI InChI=1S/C21H23N3O2S/c1-15(2)19-20(25)24(17-10-6-4-7-11-17)21(27-19)23-22-16(3)14-26-18-12-8-5-9-13-18/h4-13,15,19H,14H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60E+3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400195 (CHEMBL2180344) Show SMILES CC(COc1ccccc1)=NN=C1SC(C(=S)N1c1ccccc1)c1ccccc1 |w:10.11,12.18| Show InChI InChI=1S/C24H21N3OS2/c1-18(17-28-21-15-9-4-10-16-21)25-26-24-27(20-13-7-3-8-14-20)23(29)22(30-24)19-11-5-2-6-12-19/h2-16,22H,17H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400188 (CHEMBL2180670) Show SMILES CC(C)c1sc(=NN=C(C)COc2ccccc2)n(C)c1O |w:7.6| Show InChI InChI=1S/C16H21N3O2S/c1-11(2)14-15(20)19(4)16(22-14)18-17-12(3)10-21-13-8-6-5-7-9-13/h5-9,11,20H,10H2,1-4H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400197 (CHEMBL2180347) Show SMILES CCC1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccc(OC)cc1 |w:6.5,4.17| Show InChI InChI=1S/C21H23N3O3S/c1-4-19-20(25)24(16-10-12-17(26-3)13-11-16)21(28-19)23-22-15(2)14-27-18-8-6-5-7-9-18/h5-13,19H,4,14H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70E+3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400186 (CHEMBL2180341) Show SMILES CCC1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccccc1 |w:6.5,4.17| Show InChI InChI=1S/C20H21N3O2S/c1-3-18-19(24)23(16-10-6-4-7-11-16)20(26-18)22-21-15(2)14-25-17-12-8-5-9-13-17/h4-13,18H,3,14H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.50E+3	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5| Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Minas Gerais Curated by ChEMBL					Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ...				Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400187 (CHEMBL2180339) Show SMILES CC(COc1ccccc1)=NN=C1SCC(=O)N1c1ccccc1 |w:10.11,12.18| Show InChI InChI=1S/C18H17N3O2S/c1-14(12-23-16-10-6-3-7-11-16)19-20-18-21(17(22)13-24-18)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400196 (CHEMBL2180340) Show SMILES CC1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccccc1 |w:5.4,3.16| Show InChI InChI=1S/C19H19N3O2S/c1-14(13-24-17-11-7-4-8-12-17)20-21-19-22(18(23)15(2)25-19)16-9-5-3-6-10-16/h3-12,15H,13H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50400195 (CHEMBL2180344) Show SMILES CC(COc1ccccc1)=NN=C1SC(C(=S)N1c1ccccc1)c1ccccc1 |w:10.11,12.18| Show InChI InChI=1S/C24H21N3OS2/c1-18(17-28-21-15-9-4-10-16-21)25-26-24-27(20-13-7-3-8-14-20)23(29)22(30-24)19-11-5-2-6-12-19/h2-16,22H,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400194 (CHEMBL2180346) Show SMILES CCC1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccc(C)cc1 |w:6.5,4.17| Show InChI InChI=1S/C21H23N3O2S/c1-4-19-20(25)24(17-12-10-15(2)11-13-17)21(27-19)23-22-16(3)14-26-18-8-6-5-7-9-18/h5-13,19H,4,14H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50400193 (CHEMBL2180345) Show SMILES CCc1sc(N=NC(C)COc2ccccc2)nc1S |w:6.6| Show InChI InChI=1S/C14H17N3OS2/c1-3-12-13(19)15-14(20-12)17-16-10(2)9-18-11-7-5-4-6-8-11/h4-8,10,19H,3,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400193 (CHEMBL2180345) Show SMILES CCc1sc(N=NC(C)COc2ccccc2)nc1S |w:6.6| Show InChI InChI=1S/C14H17N3OS2/c1-3-12-13(19)15-14(20-12)17-16-10(2)9-18-11-7-5-4-6-8-11/h4-8,10,19H,3,9H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.87E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400192 (CHEMBL2180665) Show SMILES CC(COc1ccccc1)N=Nc1nc(O)c(s1)C(C)C |w:10.10| Show InChI InChI=1S/C15H19N3O2S/c1-10(2)13-14(19)16-15(21-13)18-17-11(3)9-20-12-7-5-4-6-8-12/h4-8,10-11,19H,9H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.89E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400191 (CHEMBL2180349) Show SMILES CC(COc1ccccc1)N=Nc1nc(cs1)-c1ccccc1 |w:10.10| Show InChI InChI=1S/C18H17N3OS/c1-14(12-22-16-10-6-3-7-11-16)20-21-18-19-17(13-23-18)15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	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 recombinant cruzain using Z-FR-AMC as substrate at 20 uM preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330927 (2-[(p-Methylphenylthio)ethylidenehydrazinyl]-5-met...) Show SMILES Cc1sc(N=NCCSc2ccc(C)cc2)nc1O |w:4.3| Show InChI InChI=1S/C13H15N3OS2/c1-9-3-5-11(6-4-9)18-8-7-14-16-13-15-12(17)10(2)19-13/h3-6,17H,7-8H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Pernambuco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins				Bioorg Med Chem 18: 7826-35 (2010) Article DOI: 10.1016/j.bmc.2010.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J17
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50330927 (2-[(p-Methylphenylthio)ethylidenehydrazinyl]-5-met...) Show SMILES Cc1sc(N=NCCSc2ccc(C)cc2)nc1O |w:4.3| Show InChI InChI=1S/C13H15N3OS2/c1-9-3-5-11(6-4-9)18-8-7-14-16-13-15-12(17)10(2)19-13/h3-6,17H,7-8H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.04E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50298484 (CHEMBL573324 | N-Methyl(2-thienylidene)3,4-methyle...) Show SMILES CN(\N=C\c1cccs1)C(=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C14H12N2O3S/c1-16(15-8-11-3-2-6-20-11)14(17)10-4-5-12-13(7-10)19-9-18-12/h2-8H,9H2,1H3/b15-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Universidade Federal do Rio de Janeiro Curated by ChEMBL					Assay Description Inhibition of PDE4B				Eur J Med Chem 44: 4004-9 (2009) Article DOI: 10.1016/j.ejmech.2009.04.044 BindingDB Entry DOI: 10.7270/Q2C24WHQ
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50400189 (CHEMBL2180669) Show SMILES CCc1sc(=NN=C(C)COc2ccccc2)n(C)c1O |w:6.5| Show InChI InChI=1S/C15H19N3O2S/c1-4-13-14(19)18(3)15(21-13)17-16-11(2)10-20-12-8-6-5-7-9-12/h5-9,19H,4,10H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.19E+4	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 recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50400189 (CHEMBL2180669) Show SMILES CCc1sc(=NN=C(C)COc2ccccc2)n(C)c1O |w:6.5| Show InChI InChI=1S/C15H19N3O2S/c1-4-13-14(19)18(3)15(21-13)17-16-11(2)10-20-12-8-6-5-7-9-12/h5-9,19H,4,10H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50400188 (CHEMBL2180670) Show SMILES CC(C)c1sc(=NN=C(C)COc2ccccc2)n(C)c1O |w:7.6| Show InChI InChI=1S/C16H21N3O2S/c1-11(2)14-15(20)19(4)16(22-14)18-17-12(3)10-21-13-8-6-5-7-9-13/h5-9,11,20H,10H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50400187 (CHEMBL2180339) Show SMILES CC(COc1ccccc1)=NN=C1SCC(=O)N1c1ccccc1 |w:10.11,12.18| Show InChI InChI=1S/C18H17N3O2S/c1-14(12-23-16-10-6-3-7-11-16)19-20-18-21(17(22)13-24-18)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50400186 (CHEMBL2180341) Show SMILES CCC1SC(=NN=C(C)COc2ccccc2)N(C1=O)c1ccccc1 |w:6.5,4.17| Show InChI InChI=1S/C20H21N3O2S/c1-3-18-19(24)23(16-10-6-4-7-11-16)20(26-18)22-21-15(2)14-25-17-12-8-5-9-13-17/h4-13,18H,3,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50400190 (CHEMBL2180354) Show SMILES CC(COc1ccccc1)N=Nc1nc(O)cs1 |w:10.10| Show InChI InChI=1S/C12H13N3O2S/c1-9(7-17-10-5-3-2-4-6-10)14-15-12-13-11(16)8-18-12/h2-6,8-9,16H,7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins				J Med Chem 55: 10918-36 (2012) Article DOI: 10.1021/jm301518v BindingDB Entry DOI: 10.7270/Q22Z16N8
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 57 total )  |  Next  |  Last  >>

Jump to: