Ligand |
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| Ligand Name: MIV-710 | ||
| Canonical SMILES: O=C1CO[C@@H]([C@@H]12)[C@H](Cl)CN2C(=O)[C@H](CC(C)C)NC(=O)c3ccc(cc3)-c4nc(sc4F)N5CCN(C)CC5 | ||
| Standard InChI: InChI=1S/C27H33ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-19,22-23H,8-14H2,1-3H3,(H,30,36)/t18-,19+,22-,23-/m1/s1 | ||
| HET Code: J5T | PubChem: 25110611 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H33ClFN5O4S | Mol. Weight: 577.19257 | logP: 2.6316 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 95.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 21.72 | 13.32 | Ketone |  |
Binding Affinity |
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