Ligand |
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| Ligand Name: MIV-701 | ||
| Canonical SMILES: O1CC(=O)[C@H]([C@H]12)N(C[C@@H]2F)C(=O)[C@H](CC(C)C)NC(=O)c3ccc(cc3)-c4nc(sc4)N5CCN(C)CC5 | ||
| Standard InChI: InChI=1S/C27H34FN5O4S/c1-16(2)12-20(26(36)33-13-19(28)24-23(33)22(34)14-37-24)29-25(35)18-6-4-17(5-7-18)21-15-38-27(30-21)32-10-8-31(3)9-11-32/h4-7,15-16,19-20,23-24H,8-14H2,1-3H3,(H,29,35)/t19-,20-,23+,24+/m0/s1 | ||
| HET Code: HFH | PubChem: 24883045 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H34FN5O4S | Mol. Weight: 543.23157 | logP: 2.2232 |
| 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 | 22.36 | 13.26 | Ketone |  |
Binding Affinity |
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