Ligand |
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| Ligand Name: (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE | ||
| Canonical SMILES: NC(=N)NC[C@H](OC(=O)c1cccnc1)c1ccc(cc1)B1OC[C@@H](CO)O1 | ||
| Standard InChI: InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 | ||
| HET Code: 368 | PubChem: 6857688 | |
| DrugBank: DB07023 | ChEMBL: CHEMBL1230053 | |
| Molecular Formula: C18H21BN4O5 | Mol. Weight: 384.1605 | logP: -0.43433 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 139.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 21.14 | - | Boronic Acid |  |
Binding Affinity |
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