Ligand |
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| Ligand Name: L-873724 | ||
| Canonical SMILES: N#CCNC(=O)[C@H](CC(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)-c2ccc(cc2)S(=O)(=O)N | ||
| Standard InChI: InChI=1S/C22H25F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1 | ||
| HET Code: NFT | PubChem: 10238903 | |
| DrugBank: - | ChEMBL: CHEMBL207554 | |
| Molecular Formula: C22H25F3N4O3S | Mol. Weight: 482.15994 | logP: 3.24848 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 125.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.46 | 12.2 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.2 nM |