Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 647.9 BDBM240635

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))	BDBM240635 (US9409882, 40) Show SMILES Cn1cc(cn1)-c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(Cl)cc1Cl)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C28H25Cl3N6O4S/c1-36-13-17(11-34-36)16-2-3-23(20(30)8-16)42(40,41)19-10-22(25(38)35-27(15-32)4-5-27)37(14-19)26(39)28(6-7-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,35,38)/t19-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.703	n/a	n/a	n/a	n/a	6.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...				US Patent US9409882 (2016) BindingDB Entry DOI: 10.7270/Q2B56HNF
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM240635 (US9409882, 40) Show SMILES Cn1cc(cn1)-c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(Cl)cc1Cl)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C28H25Cl3N6O4S/c1-36-13-17(11-34-36)16-2-3-23(20(30)8-16)42(40,41)19-10-22(25(38)35-27(15-32)4-5-27)37(14-19)26(39)28(6-7-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,35,38)/t19-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	111	n/a	n/a	n/a	n/a	6.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...				US Patent US9409882 (2016) BindingDB Entry DOI: 10.7270/Q2B56HNF
					More data for this Ligand-Target Pair