Ligand |
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| Ligand Name: PHCH2OCO-D-DPA-PRO-BOROMPG | ||
| Canonical SMILES: COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)B(O)O | ||
| Standard InChI: InChI=1S/C30H37BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,39-40H,9,15,17-21H2,1H3,(H,32,36)(H,33,38)/t25-,27+/m0/s1 | ||
| HET Code: T42 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H37BN4O7 | Mol. Weight: 576.2755 | logP: 1.9078 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 12 | TPSA: 142.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 17.31 | - | Boronic Acid |  |
Binding Affinity |
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