Ligand |
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| Ligand Name: {4‐[(2S)‐2‐{[(1R)‐4‐{[amino(iminio)methyl]amino}‐1‐(dihydroxyboranyl)butyl]carbamoyl}‐2‐(phenylformamido)ethyl]phenyl}methanaminium | ||
| Canonical SMILES: NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B(O)O)cc1 | ||
| Standard InChI: InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1 | ||
| HET Code: 6A8 | PubChem: 134139660 | |
| DrugBank: - | ChEMBL: CHEMBL3919119 | |
| Molecular Formula: C22H31BN6O4 | Mol. Weight: 454.24997 | logP: -0.75353 |
| HBD: 8 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 186.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 1135 | A | 19.7 | - | Boronic Acid |  |
Binding Affinity |
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