ML300   Click here for help

GtoPdb Ligand ID: 11657

Synonyms: compound 16e [PMID: 24080461] | ML-300
PDB Ligand
Compound class: Synthetic organic
Comment: ML300 was originally designed as a noncovalent, non-peptide-like inhibitor of SARS-CoV 3CL proteinase (Mpro) [2]. It also inhibits Mpro of SARS-CoV-2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 108.36
Molecular weight 431.14
XLogP 2.45
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CC1)Nc1ccc(cc1)N(C(=O)Cn1nnc2c1cccc2)Cc1cscc1
Isomeric SMILES C1CC1C(=O)Nc1ccc(cc1)N(Cc1cscc1)C(=O)Cn1c2ccccc2nn1
InChI InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV Inhibitor Inhibition 5.3 – 5.4 pIC50 - 1-2
pIC50 5.4 (IC50 4.1x10-6 M) [2]
pIC50 5.3 (IC50 4.45x10-6 M) [1]
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 5.3 pIC50 - 1
pIC50 5.3 (IC50 4.99x10-6 M) [1]