Ligand |
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| Ligand Name: RWJ-51084 | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1 | ||
| Standard InChI: InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1 | ||
| HET Code: RWJ | PubChem: 5289320 | |
| DrugBank: DB03251 | ChEMBL: CHEMBL164138 | |
| Molecular Formula: C19H25N5O2S | Mol. Weight: 387.17288 | logP: 2.41727 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 120.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.33 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 30 nM |
| BindingDB | Ki : 30 nM |