BDBM50461471 CHEMBL4225481

SMILES: Nc1nc2cc(cc(CC(O)=O)c2c(=O)n1CC1CCCO1)-c1ccccc1

InChI Key: InChIKey=AOUAEGGOIGVXEL-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50461471   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Plasmepsin 4 (PM-IV) (Plasmodium falciparum)	BDBM50461471 (CHEMBL4225481) Show SMILES Nc1nc2cc(cc(CC(O)=O)c2c(=O)n1CC1CCCO1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O4/c22-21-23-17-10-14(13-5-2-1-3-6-13)9-15(11-18(25)26)19(17)20(27)24(21)12-16-7-4-8-28-16/h1-3,5-6,9-10,16H,4,7-8,11-12H2,(H2,22,23)(H,25,26)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Latvian Institute of Organic Synthesis Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by...				Bioorg Med Chem 26: 2488-2500 (2018) Article DOI: 10.1016/j.bmc.2018.04.012 BindingDB Entry DOI: 10.7270/Q2X63QKH
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50461471 (CHEMBL4225481) Show SMILES Nc1nc2cc(cc(CC(O)=O)c2c(=O)n1CC1CCCO1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O4/c22-21-23-17-10-14(13-5-2-1-3-6-13)9-15(11-18(25)26)19(17)20(27)24(21)12-16-7-4-8-28-16/h1-3,5-6,9-10,16H,4,7-8,11-12H2,(H2,22,23)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Latvian Institute of Organic Synthesis Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by...				Bioorg Med Chem 26: 2488-2500 (2018) Article DOI: 10.1016/j.bmc.2018.04.012 BindingDB Entry DOI: 10.7270/Q2X63QKH
					More data for this Ligand-Target Pair
Plasmepsin 2 (Plasmodium falciparum)	BDBM50461471 (CHEMBL4225481) Show SMILES Nc1nc2cc(cc(CC(O)=O)c2c(=O)n1CC1CCCO1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O4/c22-21-23-17-10-14(13-5-2-1-3-6-13)9-15(11-18(25)26)19(17)20(27)24(21)12-16-7-4-8-28-16/h1-3,5-6,9-10,16H,4,7-8,11-12H2,(H2,22,23)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Latvian Institute of Organic Synthesis Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by...				Bioorg Med Chem 26: 2488-2500 (2018) Article DOI: 10.1016/j.bmc.2018.04.012 BindingDB Entry DOI: 10.7270/Q2X63QKH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50461471 (CHEMBL4225481) Show SMILES Nc1nc2cc(cc(CC(O)=O)c2c(=O)n1CC1CCCO1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O4/c22-21-23-17-10-14(13-5-2-1-3-6-13)9-15(11-18(25)26)19(17)20(27)24(21)12-16-7-4-8-28-16/h1-3,5-6,9-10,16H,4,7-8,11-12H2,(H2,22,23)(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Latvian Institute of Organic Synthesis Curated by ChEMBL					Assay Description Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate additi...				Bioorg Med Chem 26: 2488-2500 (2018) Article DOI: 10.1016/j.bmc.2018.04.012 BindingDB Entry DOI: 10.7270/Q2X63QKH
					More data for this Ligand-Target Pair