BDBM50425897 CHEMBL2312998

SMILES: NC(=O)C(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1

InChI Key: InChIKey=CSROLUABTPSTFR-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 = 50425897   

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))	BDBM50425897 (CHEMBL2312998) Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C38H40Cl2N6O2/c39-32-14-10-29(11-15-32)25-42-24-28-7-5-27(6-8-28)9-12-30-23-31(13-16-34(30)40)36-33-26-45(38(48)37(41)47)22-17-35(33)46(43-36)21-4-20-44-18-2-1-3-19-44/h5-8,10-11,13-16,23,42H,1-4,17-22,24-26H2,(H2,41,47)	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	300	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))	BDBM50425897 (CHEMBL2312998) Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C38H40Cl2N6O2/c39-32-14-10-29(11-15-32)25-42-24-28-7-5-27(6-8-28)9-12-30-23-31(13-16-34(30)40)36-33-26-45(38(48)37(41)47)22-17-35(33)46(43-36)21-4-20-44-18-2-1-3-19-44/h5-8,10-11,13-16,23,42H,1-4,17-22,24-26H2,(H2,41,47)	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	100	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