Ligand |
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| Ligand Name: BRL42715 | ||
| Canonical SMILES: Cn1cc(\C=C2\[C@H]3SC=C(N3C2=O)C(O)=O)nn1 | ||
| Standard InChI: InChI=1S/C10H8N4O3S/c1-13-3-5(11-12-13)2-6-8(15)14-7(10(16)17)4-18-9(6)14/h2-4,9H,1H3,(H,16,17)/b6-2+/t9-/m1/s1 | ||
| HET Code: FDT | PubChem: 6436245 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H8N4O3S | Mol. Weight: 264.0317 | logP: 0.0396 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 88.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 17.26 | - | Beta-Lactam |  |
Binding Affinity |
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