Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50031982   

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)	BDBM50322737 (2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...) Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1 Show InChI InChI=1S/C24H18ClF3N2O4/c25-18-12-11-17(24(26,27)28)13-19(18)30-23(33)21(15-7-3-1-4-8-15)34-20(31)14-29-22(32)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,29,32)(H,30,33)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322741 (2-(3-chloro-4-methoxyphenylamino)-2-oxoethyl 2-(1,...) Show SMILES COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl |c:23| Show InChI InChI=1S/C23H27ClN2O6/c1-13(2)10-18(26-21(28)15-6-4-5-7-16(15)22(26)29)23(30)32-12-20(27)25-14-8-9-19(31-3)17(24)11-14/h4-5,8-9,11,13,15-16,18H,6-7,10,12H2,1-3H3,(H,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322743 (8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]...) Show SMILES Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1 Show InChI InChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322742 (CHEMBL1173694 | N-(2-(1H-benzo[d]imidazol-2-yl)eth...) Show SMILES Brc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1 Show InChI InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cruzipain (Trypanosoma cruzi)	BDBM50322734 (CHEMBL1172022 | N-(1-(2-(furan-2-yl)-2-(piperidin-...) Show SMILES CC(C)C(NC(=O)c1ccco1)C(=O)NCC(N1CCCCC1)c1ccco1 Show InChI InChI=1S/C21H29N3O4/c1-15(2)19(23-20(25)18-9-7-13-28-18)21(26)22-14-16(17-8-6-12-27-17)24-10-4-3-5-11-24/h6-9,12-13,15-16,19H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322737 (2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...) Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1 Show InChI InChI=1S/C24H18ClF3N2O4/c25-18-12-11-17(24(26,27)28)13-19(18)30-23(33)21(15-7-3-1-4-8-15)34-20(31)14-29-22(32)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,29,32)(H,30,33)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322731 (2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...) Show SMILES Cc1cc(ccc1[N+]([O-])=O)C(=O)NCC(=O)OC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C25H19ClF3N3O6/c1-14-11-16(7-10-20(14)32(36)37)23(34)30-13-21(33)38-22(15-5-3-2-4-6-15)24(35)31-19-12-17(25(27,28)29)8-9-18(19)26/h2-12,22H,13H2,1H3,(H,30,34)(H,31,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322736 (2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-oxoethyl...) Show SMILES Clc1ccc(cc1)C(=O)NCC(=O)OCC(=O)c1ccc2OCCOc2c1 Show InChI InChI=1S/C19H16ClNO6/c20-14-4-1-12(2-5-14)19(24)21-10-18(23)27-11-15(22)13-3-6-16-17(9-13)26-8-7-25-16/h1-6,9H,7-8,10-11H2,(H,21,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322740 (2-(4-chloro-2-(trifluoromethyl)phenylamino)-2-oxo-...) Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1 Show InChI InChI=1S/C24H17Cl2F3N2O4/c25-16-8-6-15(7-9-16)22(33)30-13-20(32)35-21(14-4-2-1-3-5-14)23(34)31-19-11-10-17(26)12-18(19)24(27,28)29/h1-12,21H,13H2,(H,30,33)(H,31,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322735 (2-(naphthalen-2-yl)-2-oxoethyl 2-(2-(o-tolyloxy)ac...) Show SMILES Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C23H21NO5/c1-16-6-2-5-9-21(16)28-15-22(26)24-13-23(27)29-14-20(25)19-11-10-17-7-3-4-8-18(17)12-19/h2-12H,13-15H2,1H3,(H,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322733 (2-(5-chloro-2-methoxyphenylamino)-2-oxoethyl 2-(1,...) Show SMILES COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O |c:27| Show InChI InChI=1S/C23H27ClN2O6/c1-13(2)10-18(26-21(28)15-6-4-5-7-16(15)22(26)29)23(30)32-12-20(27)25-17-11-14(24)8-9-19(17)31-3/h4-5,8-9,11,13,15-16,18H,6-7,10,12H2,1-3H3,(H,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322739 (2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-(4-flu...) Show SMILES Cc1cc(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1 Show InChI InChI=1S/C24H21FN4O5/c1-14-10-21(29-34-14)28-22(30)13-33-24(32)20(27-23(31)15-6-8-17(25)9-7-15)11-16-12-26-19-5-3-2-4-18(16)19/h2-10,12,20,26H,11,13H2,1H3,(H,27,31)(H,28,29,30)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322734 (CHEMBL1172022 | N-(1-(2-(furan-2-yl)-2-(piperidin-...) Show SMILES CC(C)C(NC(=O)c1ccco1)C(=O)NCC(N1CCCCC1)c1ccco1 Show InChI InChI=1S/C21H29N3O4/c1-15(2)19(23-20(25)18-9-7-13-28-18)21(26)22-14-16(17-8-6-12-27-17)24-10-4-3-5-11-24/h6-9,12-13,15-16,19H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322730 (2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...) Show SMILES CC(NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C25H19Cl2F3N2O4/c1-14(31-22(33)17-9-5-6-10-18(17)26)24(35)36-21(15-7-3-2-4-8-15)23(34)32-20-13-16(25(28,29)30)11-12-19(20)27/h2-14,21H,1H3,(H,31,33)(H,32,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322738 (2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)...) Show SMILES COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C Show InChI InChI=1S/C20H24N2O5/c1-14-11-17(15(2)22(14)9-10-26-3)18(23)13-27-19(24)12-21-20(25)16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3,(H,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50322732 (2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-(furan...) Show SMILES Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1 Show InChI InChI=1S/C20H19N3O6/c1-13-10-17(23-29-13)22-18(24)12-28-20(26)15(11-14-6-3-2-4-7-14)21-19(25)16-8-5-9-27-16/h2-10,15H,11-12H2,1H3,(H,21,25)(H,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL 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
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage				J Med Chem 53: 4891-905 (2010) Article DOI: 10.1021/jm100488w BindingDB Entry DOI: 10.7270/Q2BG2P68
					More data for this Ligand-Target Pair