Covpdb









Ligand
Ligand Name:   ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
Ligand Type:   peptide-like
Ligand ID:   COVPDB800 PubChem:   146672237
Synonym(s):  
  •   sars-cov mpro-in-1
  • peptidomimetic aldehydes 11b
  • chebi:152561
  • bdbm420297
  • hy-136606
  • cs-0132246
  • 3-fluoro-nalpha-(1h-indol-2-ylcarbonyl)-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-phenylalaninamide
show 6 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1cccc(c12)[nH]c(c2)C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O
Standard InChI:   InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
Molecular Formula:   C25H25FN4O4 Mol. Weight:   464.18597 logP:   1.858
HBD:   4 HBA:   4
#Rotatable Bonds:   9 TPSA:   120.16

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) 6M0K FJC
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