Ligand |
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| Ligand Name: FFRCK | ||
| Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl | ||
| Standard InChI: InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1 | ||
| HET Code: H37 | PubChem: 10278683 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H33ClN6O3 | Mol. Weight: 500.23026 | logP: 0.83987 |
| HBD: 6 | HBA: 5 | |
| #Rotatable Bonds: 14 | TPSA: 163.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 244 | A | 30.28 | 12.44 | Halomethyl Carbonyl |  |
Binding Affinity |
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