Ligand |
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| Ligand Name: MOL-168 | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 | ||
| Standard InChI: InChI=1S/C29H35N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,29+/m1/s1 | ||
| HET Code: 0ZE | PubChem: 444469 | |
| DrugBank: - | ChEMBL: CHEMBL265317 | |
| Molecular Formula: C29H35N7O3S | Mol. Weight: 561.2522 | logP: 2.32067 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 167.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 19.63 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 10 nM |