Ligand |
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| Ligand Name: ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc1cc(ccc1)-c2c([nH]c(c23)ncn(c3=O)CC)-c4ccc(cc4)N5CC[NH+](C)CC5 | ||
| Standard InChI: InChI=1S/C28H30N6O2/c1-4-23(35)30-21-8-6-7-20(17-21)24-25-27(29-18-33(5-2)28(25)36)31-26(24)19-9-11-22(12-10-19)34-15-13-32(3)14-16-34/h4,6-12,17-18,31H,1,5,13-16H2,2-3H3,(H,30,35)/p+1 | ||
| HET Code: GUT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H31N6O2+ | Mol. Weight: 483.2503 | logP: 2.5377 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 87.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 345 | A | 24.26 | 11.82 | Vinyl Carbonyl |  |
Binding Affinity |
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