Covpdb









Ligand
Ligand Name:   GRL-024-20
Ligand Type:   non-polymer
Ligand ID:   COVPDB1440 PubChem:   72708377
Synonym(s):  
  •   jm5b01461, compound 59
  • chembl2435614
  • bdbm429242
  • 2-[n-[(4-methoxy-1h-indole-2-yl)carbonyl]-leu-3-[(3s)-2-oxopyrrolidine-3-yl]-ala-]benzothiazole
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL2435614
Canonical SMILES:   COc1cccc(c12)[nH]c(c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c(s4)nc(c45)cccc5
Standard InChI:   InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Molecular Formula:   C30H33N5O5S Mol. Weight:   575.2202 logP:   3.8246
HBD:   4 HBA:   7
#Rotatable Bonds:   11 TPSA:   142.28

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) 6XR3 V7G
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