TG-0205221   Click here for help

GtoPdb Ligand ID: 11176

Synonyms: Cbz-Thr(tBu)-Cha-Ala(((S)-2-oxopyrrolidin-3-yl))-ol | N-benzyloxycarbonyl-O3-tert-butyl-L-threonyl-3-cyclohexyl-L-alanyl-3-((S)-2-oxopyrrolidin-3-yl)-L-alaninol | TG0205221
PDB Ligand
Comment: TG-0205221 is an inhibitor of coronavirus main proteases, having originally been identified as a SARS-CoV Mpro inhibitor [2]. TG-0205221 has been crystallised in complex with SARS-CoV and SARS-CoV-2 Mpro (RCSB Protein Data Bank accession 7C8T).
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2D Structure
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Canonical SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
Isomeric SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
InChI InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
Bioactivity Comments
TG-0205221 potently inhibits replication of SARS-CoV and HCoV 229E in vitro [2].
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 7.3 pKi - 2
pKi 7.3 (Ki 5.3x10-8 M) [2]
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 9x10-9 M) [1]