Ligand |
||
 | ||
| Ligand Name: (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal | ||
| Canonical SMILES: O=C[C@@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)CCNc1ccccc1 | ||
| Standard InChI: InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m1/s1 | ||
| HET Code: SDJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H35N5O2 | Mol. Weight: 437.27908 | logP: 3.0188 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 90.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 20.99 | 12.3 | Aldehyde |  |
Binding Affinity |
||
- |