Ligand |
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| Ligand Name: BB-F-amidine | ||
| Canonical SMILES: FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)c1nc2ccccc2[nH]1 | ||
| Standard InChI: InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1 | ||
| HET Code: 8HT | PubChem: 134580784 | |
| DrugBank: - | ChEMBL: CHEMBL4216140 | |
| Molecular Formula: C26H26FN5O | Mol. Weight: 443.21213 | logP: 5.01757 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 9 | TPSA: 93.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 645 | A | 11.49 | 17.38 | Halomethyl Amidine |  |
Binding Affinity |
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