Ligand |
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| Ligand Name: MOL-127 | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C24H32N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-18H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,24+/m0/s1 | ||
| HET Code: 00N | PubChem: 9871065 | |
| DrugBank: - | ChEMBL: CHEMBL32182 | |
| Molecular Formula: C24H32N8O3S | Mol. Weight: 512.2318 | logP: 0.23567 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 10 | TPSA: 170.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 18.43 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2.4 nM |