Ligand |
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| Ligand Name: (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid | ||
| Canonical SMILES: COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1 | ||
| HET Code: ZYZ | PubChem: 25111933 | |
| DrugBank: DB08783 | ChEMBL: CHEMBL1237006 | |
| Molecular Formula: C16H23NO6Se | Mol. Weight: 405.06906 | logP: 1.2881 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 101.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 215 | A | 6.34 | 10.18 | Selenic Acid |  |
Binding Affinity |
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