Ligand |
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| Ligand Name: N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H]2[C@H](CC2=O)CC=C | ||
| Standard InChI: InChI=1S/C14H17NO3S/c1-3-4-11-9-13(16)14(11)15-19(17,18)12-7-5-10(2)6-8-12/h3,5-8,11,14-15H,1,4,9H2,2H3/t11-,14+/m0/s1 | ||
| HET Code: 0S1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17NO3S | Mol. Weight: 279.09293 | logP: 1.80702 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 63.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 116 | E | 21.19 | - | Ketone |  |
Binding Affinity |
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