Ligand |
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| Ligand Name: SM130 | ||
| Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1[C@@H](CNC(=O)C=C)CC[C@H]2C=C[C@H](N2C1=O)C(=O)NCc1ccccc1 | ||
| Standard InChI: InChI=1S/C25H33N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h4-9,12-13,16,18-20,22,26H,1,10-11,14-15H2,2-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1 | ||
| HET Code: C3K | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H33N5O4 | Mol. Weight: 467.25327 | logP: 0.2433 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 119.64 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 309 | A | 82.9 | 12.62 | Vinyl Carbonyl |  |
Binding Affinity |
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