Ligand |
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| Ligand Name: (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-keto-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | ||
| Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NC1CCCCC1 | ||
| Standard InChI: InChI=1S/C28H42N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-23H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,28+/m0/s1 | ||
| HET Code: 00K | PubChem: 10768463 | |
| DrugBank: - | ChEMBL: CHEMBL432470 | |
| Molecular Formula: C28H42N6O4 | Mol. Weight: 526.3268 | logP: 0.78 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 150.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 22.86 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2000 nM |