Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 621.7 BDBM50316599

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

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
Cathepsin D (Homo sapiens (Human))	BDBM50316599 (CHEMBL1098669 | N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C32H43N7O6/c1-19(2)16-25(29(34)42)38-31(44)23(13-14-33)36-27(41)18-26(40)24(17-21-10-6-5-7-11-21)37-32(45)28(20(3)4)39-30(43)22-12-8-9-15-35-22/h5-12,15,19-20,23-26,28,40H,13,16-18H2,1-4H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t23-,24-,25-,26-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Wayne State University Curated by ChEMBL					Assay Description Inhibition of human cathepsin D after 30 mins by FRET assay				J Med Chem 53: 4234-47 (2010) Article DOI: 10.1021/jm100233b BindingDB Entry DOI: 10.7270/Q22807RR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50316599 (CHEMBL1098669 | N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C32H43N7O6/c1-19(2)16-25(29(34)42)38-31(44)23(13-14-33)36-27(41)18-26(40)24(17-21-10-6-5-7-11-21)37-32(45)28(20(3)4)39-30(43)22-12-8-9-15-35-22/h5-12,15,19-20,23-26,28,40H,13,16-18H2,1-4H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t23-,24-,25-,26-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
University of Zambia Curated by ChEMBL					Assay Description Inhibition of recombinant Plasmodium falciparum Plasmepsin 2				J Med Chem 63: 4445-4467 (2020) Article DOI: 10.1021/acs.jmedchem.9b01622 BindingDB Entry DOI: 10.7270/Q2RR22K7
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50316599 (CHEMBL1098669 | N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C32H43N7O6/c1-19(2)16-25(29(34)42)38-31(44)23(13-14-33)36-27(41)18-26(40)24(17-21-10-6-5-7-11-21)37-32(45)28(20(3)4)39-30(43)22-12-8-9-15-35-22/h5-12,15,19-20,23-26,28,40H,13,16-18H2,1-4H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t23-,24-,25-,26-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Wayne State University Curated by ChEMBL					Assay Description Competitive inhibition of Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli BL21 (DE3) after 30 mins by FRET assay				J Med Chem 53: 4234-47 (2010) Article DOI: 10.1021/jm100233b BindingDB Entry DOI: 10.7270/Q22807RR
					More data for this Ligand-Target Pair