Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 467.6 BDBM29752

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

Found 2 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
Beta-secretase 1 [1-453] (Homo sapiens (Human))	BDBM29752 (macrocyclic peptidomimetic, 3f) Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C26H49N3O4/c1-5-6-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-7-9-11-13-15-24(31)28-21(4)26(33)29-22/h19-23,30H,5-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t19-,20-,21+,22+,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	4.5	22
Novartis					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				Bioorg Med Chem Lett 19: 1361-5 (2009) Article DOI: 10.1016/j.bmcl.2009.01.036 BindingDB Entry DOI: 10.7270/Q2JS9NS3
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM29752 (macrocyclic peptidomimetic, 3f) Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C26H49N3O4/c1-5-6-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-7-9-11-13-15-24(31)28-21(4)26(33)29-22/h19-23,30H,5-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t19-,20-,21+,22+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	3.1	22
Novartis					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				Bioorg Med Chem Lett 19: 1361-5 (2009) Article DOI: 10.1016/j.bmcl.2009.01.036 BindingDB Entry DOI: 10.7270/Q2JS9NS3
					More data for this Ligand-Target Pair