Ligand |
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| Ligand Name: WR13(R,R) | ||
| Canonical SMILES: CCOC(=O)[C@@H](C)[C@@H](O)C(=O)N[C@@H](CC=C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | ||
| Standard InChI: InChI=1S/C29H42N8O7/c1-4-9-20(36-27(42)23(38)16(3)28(43)44-5-2)25(40)35-21(12-8-13-33-29(31)32)26(41)37-22(24(30)39)14-17-15-34-19-11-7-6-10-18(17)19/h4,6-7,10-11,15-16,20-23,34,38H,1,5,8-9,12-14H2,2-3H3,(H2,30,39)(H,35,40)(H,36,42)(H,37,41)(H4,31,32,33)/t16-,20-,21-,22-,23+/m0/s1 | ||
| HET Code: NQI | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H42N8O7 | Mol. Weight: 614.3176 | logP: -0.95043 |
| HBD: 9 | HBA: 8 | |
| #Rotatable Bonds: 18 | TPSA: 254.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 115 | A | 17.97 | 14.15 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 784 nM |