Ligand |
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| Ligand Name: LU-005i | ||
| Canonical SMILES: C1CCCCC1C[C@@H](C(=O)[C@@]2(C)CO2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4 | ||
| Standard InChI: InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31+/m0/s1 | ||
| HET Code: 38N | PubChem: 101874274 | |
| DrugBank: - | ChEMBL: CHEMBL3319481 | |
| Molecular Formula: C31H46N4O7 | Mol. Weight: 586.3367 | logP: 1.3726 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 14 | TPSA: 138.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | THR 1 | H | 33.42 | - | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6.6 nM |