Ligand |
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| Ligand Name: N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide | ||
| Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/b22-16+/t24-,26-/m0/s1 | ||
| HET Code: 2V5 | PubChem: 127032976 | |
| DrugBank: - | ChEMBL: CHEMBL3775996 | |
| Molecular Formula: C29H41N7O5S | Mol. Weight: 599.289 | logP: 1.61207 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 14 | TPSA: 169.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 15.66 | 13.38 | Vinyl Sulfonyl |  |
Binding Affinity |
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