Ligand |
||
 | ||
| Ligand Name: (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid | ||
| Canonical SMILES: N[C@H]1C[C@H](CC1=C(C(F)(F)F)C(F)(F)F)C(O)=O | ||
| Standard InChI: InChI=1S/C9H9F6NO2/c10-8(11,12)6(9(13,14)15)4-1-3(7(17)18)2-5(4)16/h3,5H,1-2,16H2,(H,17,18)/t3-,5-/m0/s1 | ||
| HET Code: MQ4 | PubChem: 16094601 | |
| DrugBank: - | ChEMBL: CHEMBL220453 | |
| Molecular Formula: C9H9F6NO2 | Mol. Weight: 277.05374 | logP: 2.2295 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 63.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 292 | B | 27.59 | 6.98 | Alkyl Halide |  |
Binding Affinity |
||
- |