Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 562.5 BDBM447436

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))	BDBM447436 ((2S,4R)-4-(4-(2-aminopyrimidin-5-yl)-2-methylpheny...) Show SMILES Cc1cc(ccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C25H25F3N6O4S/c1-14-8-15(16-10-31-22(30)32-11-16)2-3-19(14)39(37,38)17-9-18(20(35)33-23(13-29)4-5-23)34(12-17)21(36)24(6-7-24)25(26,27)28/h2-3,8,10-11,17-18H,4-7,9,12H2,1H3,(H,33,35)(H2,30,31,32)/t17-,18+/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	0.510	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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