Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50026371   

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
Falcipain 2 (Plasmodium falciparum)	BDBM50243232 (CHEMBL486232 | GNF-PF-5434 | N-((S)-4-methyl-1-oxo...) Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:27.29| Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 2				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair
Cysteine protease falcipain-3 [5-492] (Plasmodium falciparum)	BDBM50243232 (CHEMBL486232 | GNF-PF-5434 | N-((S)-4-methyl-1-oxo...) Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:27.29| Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 3				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair				3D Structure (docked)
Falcipain 2 (Plasmodium falciparum)	BDBM50243177 ((S)-benzyl 2-oxo-1-(1-oxo-4-phenylbutan-2-yl)-1,2-...) Show SMILES O=C[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O |r| Show InChI InChI=1S/C23H22N2O4/c26-16-20(14-13-18-8-3-1-4-9-18)25-15-7-12-21(22(25)27)24-23(28)29-17-19-10-5-2-6-11-19/h1-12,15-16,20H,13-14,17H2,(H,24,28)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 2				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair
Falcipain 2 (Plasmodium falciparum)	BDBM50243178 ((S)-methyl 4-(3-(benzyloxycarbonyl)-2-oxopyridin-1...) Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O |r| Show InChI InChI=1S/C26H26N2O5/c1-32-24(29)17-16-22(15-14-20-9-4-2-5-10-20)28-18-8-13-23(25(28)30)27-26(31)33-19-21-11-6-3-7-12-21/h2-13,16-18,22H,14-15,19H2,1H3,(H,27,31)/b17-16+/t22-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL 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
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 2				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair
Cysteine protease falcipain-3 [5-492] (Plasmodium falciparum)	BDBM50243178 ((S)-methyl 4-(3-(benzyloxycarbonyl)-2-oxopyridin-1...) Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O |r| Show InChI InChI=1S/C26H26N2O5/c1-32-24(29)17-16-22(15-14-20-9-4-2-5-10-20)28-18-8-13-23(25(28)30)27-26(31)33-19-21-11-6-3-7-12-21/h2-13,16-18,22H,14-15,19H2,1H3,(H,27,31)/b17-16+/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 3				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair
Cysteine protease falcipain-3 [5-492] (Plasmodium falciparum)	BDBM50243177 ((S)-benzyl 2-oxo-1-(1-oxo-4-phenylbutan-2-yl)-1,2-...) Show SMILES O=C[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O |r| Show InChI InChI=1S/C23H22N2O4/c26-16-20(14-13-18-8-3-1-4-9-18)25-15-7-12-21(22(25)27)24-23(28)29-17-19-10-5-2-6-11-19/h1-12,15-16,20H,13-14,17H2,(H,24,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Algarve Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain 3				Bioorg Med Chem Lett 18: 4210-4 (2008) Article DOI: 10.1016/j.bmcl.2008.05.068 BindingDB Entry DOI: 10.7270/Q27H1JDB
					More data for this Ligand-Target Pair