Ligand |
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| Ligand Name: S03043 | ||
| Canonical SMILES: OB(O)[C@H](Cn1cc(nn1)-c1cccc(c1)C(O)=O)NC(=O)Cc1cccs1 | ||
| Standard InChI: InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1 | ||
| HET Code: 9TJ | PubChem: 71550248 | |
| DrugBank: - | ChEMBL: CHEMBL3586556 | |
| Molecular Formula: C17H17BN4O5S | Mol. Weight: 400.10126 | logP: 0.4443 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 137.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 16.96 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 46 nM |