Ligand
Ligand Name:   MDL 101,146
Ligand Type:   non-polymer
Ligand ID:   COVPDB1304 PubChem:   5289347
Synonym(s):  
  •   unii-2d08a509s3
  • chebi:45517
  • mdl-101146, (s)-
  • chembl56852
  • 1-{3-methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide
  • (s)-mdl-101146
  • 2d08a509s3
  • 163660-59-1
  • n-[4-(morpholin-4-ylcarbonyl)benzoyl]-l-valyl-n-[(3s)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-l-prolinamide
  • n-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-l-valyl-n-[(1s)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-l-prolinamide
  • (s)-1-((4-(morpholine-4-carbonyl)benzoyl)-l-valyl)-n-((s)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
  • bdbm50058341
  • l-prolinamide, n-(4-(4-morpholinylcarbonyl)benzoyl)-l-valyl-n-((1s)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl)-
  • q27120608
  • unii-749y52dbp2 component xqamvchqghaelt-fkbyeoeosa-n
show 14 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL56852
Canonical SMILES:   FC(F)(F)C(F)(F)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3
Standard InChI:   InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1
Molecular Formula:   C29H37F5N4O6 Mol. Weight:   632.2633 logP:   2.8119
HBD:   2 HBA:   6
#Rotatable Bonds:   10 TPSA:   125.12

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) 1B0E SEI
-
-
SHOW