Covpdb









Ligand
Ligand Name:   FR136706
Ligand Type:   non-polymer
Ligand ID:   COVPDB811 PubChem:   5288240
Synonym(s):  
  •   schembl3935567
  • db03702
  • n-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-l-valyl-n-[(1s)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-l-prolinamide
  • n-{4-[(carboxymethyl)carbamoyl]benzoyl}-l-valyl-n-[(3s)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-l-prolinamide
show 3 synonym(s)
DrugBank:   DB03702 ChEMBL:   CHEMBL1232823
Canonical SMILES:   CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Standard InChI:   InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
Molecular Formula:   C26H33F3N4O7 Mol. Weight:   570.23016 logP:   1.5186
HBD:   4 HBA:   6
#Rotatable Bonds:   11 TPSA:   161.98

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) 1MMJ FR1
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