Ligand |
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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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