Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 694.7 BDBM50425882

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
Cathepsin S (Homo sapiens (Human))	BDBM50425882 (CHEMBL2312675) Show SMILES NC(=O)N1CCc2c(C1)c(nn2CCCN1CCSCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)c(c1)C(=O)NCC1CCCNC1 Show InChI InChI=1S/C35H41Cl2N7O2S/c36-30-9-7-27(20-26(30)6-4-24-5-8-31(37)28(19-24)34(45)40-22-25-3-1-11-39-21-25)33-29-23-43(35(38)46)14-10-32(29)44(41-33)13-2-12-42-15-17-47-18-16-42/h5,7-9,19-20,25,39H,1-3,10-18,21-23H2,(H2,38,46)(H,40,45)	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	30	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, L.L.C. Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 23: 1070-4 (2013) Article DOI: 10.1016/j.bmcl.2012.12.014 BindingDB Entry DOI: 10.7270/Q2T43VD9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50425882 (CHEMBL2312675) Show SMILES NC(=O)N1CCc2c(C1)c(nn2CCCN1CCSCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)c(c1)C(=O)NCC1CCCNC1 Show InChI InChI=1S/C35H41Cl2N7O2S/c36-30-9-7-27(20-26(30)6-4-24-5-8-31(37)28(19-24)34(45)40-22-25-3-1-11-39-21-25)33-29-23-43(35(38)46)14-10-32(29)44(41-33)13-2-12-42-15-17-47-18-16-42/h5,7-9,19-20,25,39H,1-3,10-18,21-23H2,(H2,38,46)(H,40,45)	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	510	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, L.L.C. Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation				Bioorg Med Chem Lett 23: 1070-4 (2013) Article DOI: 10.1016/j.bmcl.2012.12.014 BindingDB Entry DOI: 10.7270/Q2T43VD9
					More data for this Ligand-Target Pair