Ligand |
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| Ligand Name: PBRM | ||
| Canonical SMILES: BrCCc(cc1)cc(CC2)c1[C@@H](CC3)[C@@H]2[C@@H]([C@]34C)C[C@@H]([C@@H]4O)Cc5cccc(c5)C(=O)N | ||
| Standard InChI: InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1 | ||
| HET Code: F0D | PubChem: 53494954 | |
| DrugBank: - | ChEMBL: CHEMBL2203397 | |
| Molecular Formula: C28H34BrNO2 | Mol. Weight: 495.17728 | logP: 5.4087 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 5 | TPSA: 63.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 221 | A | 57.55 | 5.1 | Alkyl Halide |  |
Binding Affinity |
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