Ligand |
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| Ligand Name: 4-{3-[N-(cyclohexylmethyl)-4-{[(4-chlorophenyl)methyl](cyclopentyl)sulfamoyl}benzenesulfonamido]propyl}-2,5-dimethyl-1,2-oxazol-2-ium | ||
| Canonical SMILES: c1[n+](C)oc(C)c1CCCN(CC2CCCCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C4CCCC4)Cc5ccc(Cl)cc5 | ||
| Standard InChI: InChI=1S/C33H45ClN3O5S2/c1-26-29(25-35(2)42-26)11-8-22-36(23-27-9-4-3-5-10-27)43(38,39)32-18-20-33(21-19-32)44(40,41)37(31-12-6-7-13-31)24-28-14-16-30(34)17-15-28/h14-21,25,27,31H,3-13,22-24H2,1-2H3/q+1 | ||
| HET Code: 8RQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H45ClN3O5S2+ | Mol. Weight: 662.24835 | logP: 6.40322 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 13 | TPSA: 91.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | GLU 88 | B | 54.38 | 5.67 | 2‐Methylisoxazolium |  |
Binding Affinity |
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