Ligand |
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| Ligand Name: Serine protease inhibitor BEZ-NLE-LYS-ARG-M9P | ||
| Canonical SMILES: CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C32H52F3N11O5/c1-2-3-13-22(44-26(48)20-11-5-4-6-12-20)28(50)45-23(14-7-8-17-36)29(51)46-24(16-10-19-42-31(39)40)27(49)43-21(25(47)32(33,34)35)15-9-18-41-30(37)38/h4-6,11-12,21-24H,2-3,7-10,13-19,36H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-/m0/s1 | ||
| HET Code: M9P | PubChem: 44405937 | |
| DrugBank: - | ChEMBL: CHEMBL200294 | |
| Molecular Formula: C32H52F3N11O5 | Mol. Weight: 727.4105 | logP: 0.21654 |
| HBD: 11 | HBA: 8 | |
| #Rotatable Bonds: 24 | TPSA: 283.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 196 | A | 14.54 | - | Ketone |  |
Binding Affinity |
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