Covpdb









Ligand
Ligand Name:   N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB665 PubChem:   10062715
Synonym(s):  
  •   chembl196635
  • 2alv
  • bdbm50176014
  • q27459005
  • (s,e)-ethyl 4-((2r,5s)-6-methyl-2-(3-methylbut-2-enyl)-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((s)-2-oxopyrrolidin-3-yl)pent-2-enoate
  • 4-{(1r,5s)-6-methyl-2-(3-methyl-but-2-enyl)-5-[((s)-5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((s)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
  • ethyl (2e,4s)-4-{[(2r,5s)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
show 6 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL196635
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)c2cc(on2)C
Standard InChI:   InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
Molecular Formula:   C29H42N4O7 Mol. Weight:   558.30536 logP:   2.79942
HBD:   3 HBA:   8
#Rotatable Bonds:   15 TPSA:   156.7

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Replicase polyprotein 1ab P0C6X7 (R1AB_SARS) Severe acute respiratory syndrome coronavirus (SARS-CoV) 2ALV CY6 IC50 : 70000 nM, IC50 : 800000 nM BindingDB SHOW