Ligand |
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| Ligand Name: ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | ||
| Canonical SMILES: c1cccc(c12)[nH]c(c2)C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O | ||
| Standard InChI: InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1 | ||
| HET Code: FJC | PubChem: 146672237 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H25FN4O4 | Mol. Weight: 464.18597 | logP: 1.858 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 120.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 21.43 | 14.35 | Aldehyde |  |
Binding Affinity |
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