Ligand
Ligand Name:   tert-butyl N-[(4S,7S,10S)-7-(cyclohexylmethyl)-10-formyl-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Ligand Type:   non-polymer
Ligand ID:   COVPDB1438 PubChem:   127033375
Synonym(s):  
  •   chembl3785562
DrugBank:   - ChEMBL:   CHEMBL3785562
Canonical SMILES:   CC(C)(C)OC(=O)N[C@@H](CCc(oc12)nn2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C=O)CCC(=O)NCCCC1
Standard InChI:   InChI=1S/C29H46N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h18-22H,4-17H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
Molecular Formula:   C29H46N6O7 Mol. Weight:   590.3428 logP:   2.2671
HBD:   4 HBA:   9
#Rotatable Bonds:   4 TPSA:   181.62

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Genome polyprotein Q83883 (POLG_NVN68) Norwalk virus (strain GI/Human/United States/Norwalk/1968) (Hu/NV/NV/1968/US) 5DGJ V64 IC50 : 18500 nM PDBBind SHOW