Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 564.5 BDBM447456

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit 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))	BDBM447456 ((2S,4R)—N-(1-cyanocyclopropyl)-4-(4-(3,5-dimethyli...) Show SMILES Cc1noc(C)c1-c1ccc(c(C)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C26H27F3N4O5S/c1-14-10-17(21-15(2)32-38-16(21)3)4-5-20(14)39(36,37)18-11-19(22(34)31-24(13-30)6-7-24)33(12-18)23(35)25(8-9-25)26(27,28)29/h4-5,10,18-19H,6-9,11-12H2,1-3H3,(H,31,34)/t18-,19+/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	0.650	n/a	n/a	n/a	n/a	n/a	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 US10689339 (2020) BindingDB Entry DOI: 10.7270/Q29Z97ZX
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