Ligand
Ligand Name:   FR130180
Ligand Type:   non-polymer
Ligand ID:   COVPDB813 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   FC(F)(F)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(C(=O)[O-])cc2
Standard InChI:   InChI=1S/C24H30F3N3O6/c1-12(2)17(19(31)24(25,26)27)28-21(33)16-6-5-11-30(16)22(34)18(13(3)4)29-20(32)14-7-9-15(10-8-14)23(35)36/h7-10,12-13,16-18H,5-6,11H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/p-1/t16-,17-,18-/m0/s1
Molecular Formula:   C24H29F3N3O6- Mol. Weight:   512.2014 logP:   1.0677
HBD:   2 HBA:   6
#Rotatable Bonds:   9 TPSA:   135.71

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) 3HGP FRW
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