Covpdb









Ligand
Ligand Name:   LU-005i
Ligand Type:   peptide-like
Ligand ID:   COVPDB180 PubChem:   101874274
Synonym(s):  
  •   chembl3319481
  • schembl16118989
  • bdbm50099662
  • (s)-n-((s)-3-cyclohexyl-1-((r)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-methoxyphenyl)-2-((s)-2-(2-morpholinoacetamido)propanamido)propanamide
  • 1620107-33-6
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3319481
Canonical SMILES:   C1CCCCC1C[C@@H](C(=O)[C@@]2(C)CO2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4
Standard InChI:   InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31+/m0/s1
Molecular Formula:   C31H46N4O7 Mol. Weight:   586.3367 logP:   1.3726
HBD:   3 HBA:   8
#Rotatable Bonds:   14 TPSA:   138.6

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Proteasome subunit beta type-2 P25043 (PSB2_YEAST) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) 4QLQ 38N IC50 : 6.6 nM PDBBind SHOW