Ligand |
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| Ligand Name: (PHQ)LPA(B27) PEPTIDE | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@H](CS)[C@@H](C)O | ||
| Standard InChI: InChI=1S/C26H40N4O6S/c1-16(2)13-20(29-26(35)36-14-19-9-6-5-7-10-19)25(34)30-12-8-11-22(30)24(33)27-17(3)23(32)28-21(15-37)18(4)31/h5-7,9-10,16-18,20-22,31,37H,8,11-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,35)/t17-,18+,20-,21+,22-/m0/s1 | ||
| HET Code: B27 | PubChem: 44123596 | |
| DrugBank: - | ChEMBL: CHEMBL267669 | |
| Molecular Formula: C26H40N4O6S | Mol. Weight: 536.26685 | logP: 1.6186 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 137.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 184 | A | 1.46 | 99.99 | Thiol |  |
Binding Affinity |
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