Ligand |
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| Ligand Name: (BOC)LPA(B27) PEPTIDE | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CS)[C@@H](C)O | ||
| Standard InChI: InChI=1S/C23H42N4O6S/c1-13(2)11-16(26-22(32)33-23(5,6)7)21(31)27-10-8-9-18(27)20(30)24-14(3)19(29)25-17(12-34)15(4)28/h13-18,28,34H,8-12H2,1-7H3,(H,24,30)(H,25,29)(H,26,32)/t14-,15+,16-,17+,18-/m0/s1 | ||
| HET Code: B27 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H42N4O6S | Mol. Weight: 502.2825 | logP: 1.2169 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 137.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 187 | A | 14.53 | 99.99 | Thiol |  |
Binding Affinity |
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