Ligand |
||
 | ||
| Ligand Name: ~{N}-[(2~{S})-3-cyclohexyl-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](CC3CCCCC3)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O | ||
| Standard InChI: InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1 | ||
| HET Code: FHR | PubChem: 145343771 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H32N4O4 | Mol. Weight: 452.24237 | logP: 2.4466 |
| 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 | 21.98 | 14.33 | Aldehyde |  |
Binding Affinity |
||
- |