Ligand |
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| Ligand Name: WR18(S,S) | ||
| Canonical SMILES: CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | ||
| Standard InChI: InChI=1S/C28H37N9O7/c1-2-43-27(42)22-21(44-22)26(41)36-18(9-5-11-29)24(39)35-19(10-6-12-33-28(31)32)25(40)37-20(23(30)38)13-15-14-34-17-8-4-3-7-16(15)17/h3-4,7-8,14,18-22,34H,2,5-6,9-10,12-13H2,1H3,(H2,30,38)(H,35,39)(H,36,41)(H,37,40)(H4,31,32,33)/t18-,19-,20-,21-,22+/m0/s1 | ||
| HET Code: NQG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H37N9O7 | Mol. Weight: 611.2816 | logP: -1.45235 |
| HBD: 8 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 270.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 115 | A | 19.53 | 13.84 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 333 nM |