Covpdb









Ligand
Ligand Name:   ~{N}-[(2~{S})-3-cyclohexyl-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:   COVPDB797 PubChem:   145343771
Synonym(s):  
  •   unii-t5ux5skk2s
  • t5ux5skk2s
  • n-[(2s)-3-cyclohexyl-1-oxo-1-({(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1h-indole-2-carboxamide
  • n-[(2s)-3-cyclohexyl-1-oxo-1-[[(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1h-indole-2-carboxamide
  • mpro inhibitor 11a
  • peptidomimetic aldehydes 11a
  • mpi-10
  • gtpl11070
  • chebi:152560
  • bdbm420296
  • compound 11a [pmid: 32321856]
  • coronavirus protease 3clpro inhibitor 11a
  • 1h-indole-2-carboxamide, n-((1s)-1-(cyclohexylmethyl)-2-(((1s)-1-formyl-2-((3s)-2-oxo-3-pyrrolidinyl)ethyl)amino)-2-oxoethyl)-
  • 2103278-86-8
  • n-((s)-3-cyclohexyl-1-oxo-1-(((s)-1-oxo-3-((s)-2-oxopyrrolidin-3-yl)-propan-2-yl)amino)propan-2-yl)-1h-indole-2-carboxamide
show 14 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1cccc(c12)[nH]c(c2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O
Standard InChI:   InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
Molecular Formula:   C25H32N4O4 Mol. Weight:   452.24237 logP:   2.4466
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) 6LZE FHR
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