Covpdb









Ligand
Ligand Name:   2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB551 PubChem:   5287753
Synonym(s):  
  •   q27458342
  • (4s)-4-{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6h)-yl)acetyl]amino}-2,2-difluoro-5-methyl-n-(2-morpholin-4-ylethyl)-3-oxohexanamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1231271
Canonical SMILES:   O=c1c(N)cnc(-c2cccs2)n1CC(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCCN3CCOCC3
Standard InChI:   InChI=1S/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1
Molecular Formula:   C23H30F2N6O5S Mol. Weight:   540.19666 logP:   0.3476
HBD:   3 HBA:   10
#Rotatable Bonds:   11 TPSA:   148.65

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Chymotrypsin-like elastase family member 1 P00772 (CELA1_PIG) Sus scrofa (Pig) 1EAU BDK
-
-
SHOW