BDBM50397139 CHEMBL2172004

SMILES: C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc2OCOc2c1

InChI Key: InChIKey=WWNQYNHRFUFYFD-BHIYHBOVSA-N

Data: 4 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 4 hits for monomerid = 50397139   

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 B (Homo sapiens (Human))	BDBM50397139 (CHEMBL2172004) Show SMILES C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	645	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay				J Med Chem 55: 8827-37 (2012) Article DOI: 10.1021/jm301119s BindingDB Entry DOI: 10.7270/Q2HX1DS7
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50397139 (CHEMBL2172004) Show SMILES C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay				J Med Chem 55: 8827-37 (2012) Article DOI: 10.1021/jm301119s BindingDB Entry DOI: 10.7270/Q2HX1DS7
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50397139 (CHEMBL2172004) Show SMILES C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1	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	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay				J Med Chem 55: 8827-37 (2012) Article DOI: 10.1021/jm301119s BindingDB Entry DOI: 10.7270/Q2HX1DS7
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50397139 (CHEMBL2172004) Show SMILES C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1	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	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay				J Med Chem 55: 8827-37 (2012) Article DOI: 10.1021/jm301119s BindingDB Entry DOI: 10.7270/Q2HX1DS7
					More data for this Ligand-Target Pair