Ligand |
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| Ligand Name: RWJ-30353 | ||
| Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)N([C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)C(=O)[C@@H]1CCCN1 | ||
| Standard InChI: InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)25(36)34(26(37)20-11-6-14-31-20)21(12-7-15-32-27(29)30)23(35)24-33-19-10-4-5-13-22(19)38-24/h1-5,8-10,13,18,20-21,31H,6-7,11-12,14-16,28H2,(H4,29,30,32)/t18-,20+,21+/m1/s1 | ||
| HET Code: 00Q | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H33N7O3S | Mol. Weight: 535.2366 | logP: 1.78807 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 11 | TPSA: 167.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 19.17 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.16 nM |