Ligand |
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| Ligand Name: {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid | ||
| Canonical SMILES: Cc1c2[C@@H](CC(O)=O)OB(O)c2cc(Oc2nc(N)ns2)c1C | ||
| Standard InChI: InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1 | ||
| HET Code: 3VU | PubChem: 137348183 | |
| DrugBank: - | ChEMBL: CHEMBL4470848 | |
| Molecular Formula: C13H14BN3O5S | Mol. Weight: 335.0747 | logP: 0.76294 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 127.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 67 | A | 26.04 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 3100 nM |