Ligand |
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| Ligand Name: GB0301 | ||
| Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)NCB(O)O)NC(=O)n2ccn(c(=O)c2=O)CC | ||
| Standard InChI: InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1 | ||
| HET Code: CZ7 | PubChem: 49866863 | |
| DrugBank: - | ChEMBL: CHEMBL1232026 | |
| Molecular Formula: C16H19BN4O7 | Mol. Weight: 390.13467 | logP: -1.8373 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 6 | TPSA: 162.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.33 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 17000 nM |