Ligand |
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| Ligand Name: (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1,2-dioxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NCCc1ccccc1 | ||
| Standard InChI: InChI=1S/C30H40N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,30+/m0/s1 | ||
| HET Code: 00L | PubChem: 444153 | |
| DrugBank: - | ChEMBL: CHEMBL284549 | |
| Molecular Formula: C30H40N8O4 | Mol. Weight: 576.31726 | logP: -0.17573 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 186.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 21.55 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.071 nM |