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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM476965'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Cathepsin S


(Homo sapiens (Human))		BDBM476965
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15e)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C1(CCCCC1)C(F)(F)F
Show InChI InChI=1S/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t20-,23-,24-/m0/s1
PDB
MMDB

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n/an/a 444n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...

J Med Chem (2021)


Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB
More data for this
Ligand-Target Pair