Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 626.7 BDBM50314217

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

Found 1 hit 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 S (Homo sapiens (Human))	BDBM50314217 (2-amino-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylth...) Show SMILES NCC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F Show InChI InChI=1S/C30H42F4N6O2S/c31-22-6-11-37(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-20-39(28(42)17-35)13-8-26(24)40(36-29)19-23(41)18-38-9-2-1-3-10-38/h4-5,16,22-23,41H,1-3,6-15,17-20,35H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	810	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay				Bioorg Med Chem Lett 20: 2375-8 (2010) Article DOI: 10.1016/j.bmcl.2010.01.104 BindingDB Entry DOI: 10.7270/Q2B85888
					More data for this Ligand-Target Pair