Ligand |
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| Ligand Name: H3B-594 | ||
| Canonical SMILES: c1ccccc1/C(CC)=C(/c(c2)ccc(c23)[nH]nc3)c4ccc(cc4)OCCNC/C=C/C(=O)N(C)C | ||
| Standard InChI: InChI=1S/C31H34N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,34)/b11-8+,31-28+ | ||
| HET Code: F3D | PubChem: 124091011 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H34N4O2 | Mol. Weight: 494.2682 | logP: 5.5448 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 11 | TPSA: 70.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 530 | A | 73.73 | 9.86 | Vinyl Carbonyl |  |
Binding Affinity |
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