Ligand |
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| Ligand Name: AFM-30a | ||
| Canonical SMILES: COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c1cccc2CNC(=O)c12 | ||
| Standard InChI: InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1 | ||
| HET Code: 8FQ | PubChem: 134580796 | |
| DrugBank: - | ChEMBL: CHEMBL4214962 | |
| Molecular Formula: C24H27FN6O3 | Mol. Weight: 466.21286 | logP: 2.61297 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 121.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 645 | A | 12.46 | 17.23 | Halomethyl Amidine |  |
Binding Affinity |
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