BDBM50425901 CHEMBL2312994

SMILES: CC(=O)NCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1

InChI Key: InChIKey=ALAGUVDTKNSBJJ-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50425901   

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
Cathepsin S (Homo sapiens (Human))	BDBM50425901 (CHEMBL2312994) Show SMILES CC(=O)NCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C39H42Cl2N6O3/c1-28(48)43-26-38(49)46-18-15-37-35(27-46)39(44-47(37)17-2-16-45-19-21-50-22-20-45)33-11-14-36(41)32(23-33)10-7-29-3-5-30(6-4-29)24-42-25-31-8-12-34(40)13-9-31/h3-6,8-9,11-14,23,42H,2,15-22,24-27H2,1H3,(H,43,48)	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	1.10E+3	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
Cathepsin S (Homo sapiens (Human))	BDBM50425901 (CHEMBL2312994) Show SMILES CC(=O)NCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C39H42Cl2N6O3/c1-28(48)43-26-38(49)46-18-15-37-35(27-46)39(44-47(37)17-2-16-45-19-21-50-22-20-45)33-11-14-36(41)32(23-33)10-7-29-3-5-30(6-4-29)24-42-25-31-8-12-34(40)13-9-31/h3-6,8-9,11-14,23,42H,2,15-22,24-27H2,1H3,(H,43,48)	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	160	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