Ligand |
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| Ligand Name: BMS-262084 | ||
| Canonical SMILES: CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1[C@@H]([C@@H](CCCNC(N)=N)C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m1/s1 | ||
| HET Code: 169 | PubChem: 9802488 | |
| DrugBank: - | ChEMBL: CHEMBL71037 | |
| Molecular Formula: C18H31N7O5 | Mol. Weight: 425.23868 | logP: -0.59303 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 172.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 195 | A | 15.53 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 72 nM |