Ligand |
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| Ligand Name: MIV-711 | ||
| Canonical SMILES: O=C1CO[C@@H]([C@@H]12)[C@H](C#C)CN2C(=O)[C@H](CC(C)C)NC(=O)c3ccc(cc3)-c4nc(sc4F)N5CCN(C)CC5 | ||
| Standard InChI: InChI=1S/C29H34FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21,24-25H,10-16H2,2-4H3,(H,31,37)/t18-,21+,24-,25-/m1/s1 | ||
| HET Code: J5N | PubChem: 58149464 | |
| DrugBank: - | ChEMBL: CHEMBL3661025 | |
| Molecular Formula: C29H34FN5O4S | Mol. Weight: 567.23157 | logP: 2.2736 |
| 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 | 21.03 | 12.79 | Ketone |  |
Binding Affinity |
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