Covpdb









Ligand
Ligand Name:   TG-0203770
Ligand Type:   non-polymer
Ligand ID:   COVPDB1387 PubChem:   11844230
Synonym(s):  
  •   n-[(benzyloxy)carbonyl]-o-t-butylthreonyl-n-[(1s,2e)-4-ethoxy-4-oxo-1-[[(3s)-2-oxopyrrolidin-3-yl]methyl]but-2-en-1-yl]-l-leucinamide
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22-,24+,25-,26+,28+/m1/s1
Molecular Formula:   C33H50N4O8 Mol. Weight:   630.36285 logP:   3.1462
HBD:   4 HBA:   8
#Rotatable Bonds:   16 TPSA:   161.16

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 7C8R TG3
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