Ligand |
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| Ligand Name: (CBZ)NPQ(B27) peptide | ||
| Canonical SMILES: C[C@@H](O)[C@@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C26H38N6O8S/c1-15(33)19(14-41)30-23(36)17(9-10-21(27)34)29-24(37)20-8-5-11-32(20)25(38)18(12-22(28)35)31-26(39)40-13-16-6-3-2-4-7-16/h2-4,6-7,15,17-20,33,41H,5,8-14H2,1H3,(H2,27,34)(H2,28,35)(H,29,37)(H,30,36)(H,31,39)/t15-,17+,18+,19-,20+/m1/s1 | ||
| HET Code: B27 | PubChem: 44405056 | |
| DrugBank: - | ChEMBL: CHEMBL266096 | |
| Molecular Formula: C26H38N6O8S | Mol. Weight: 594.2472 | logP: -1.3065 |
| HBD: 7 | HBA: 9 | |
| #Rotatable Bonds: 15 | TPSA: 223.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 223 | A | 4.9 | 99.99 | Thiol |  |
Binding Affinity |
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