Ligand |
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| Ligand Name: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-oxohexan-3-yl]-L-prolinamide | ||
| Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl | ||
| Standard InChI: InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1 | ||
| HET Code: 0G6 | PubChem: 5311176 | |
| DrugBank: - | ChEMBL: CHEMBL307440 | |
| Molecular Formula: C21H31ClN6O3 | Mol. Weight: 450.21463 | logP: 0.10337 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 154.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 363 | B | 32.25 | 5.55 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 525 | B | 13.02 | - | Halomethyl Carbonyl | |
Binding Affinity |
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