Ligand |
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| Ligand Name: H3B-6545 | ||
| Canonical SMILES: CN(C)C(=O)/C=C/CNCCOc1ccc(cn1)/C(c(c2)ccc(c23)n[nH]c3F)=C(/CC(F)(F)F)c4ccccc4 | ||
| Standard InChI: InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- | ||
| HET Code: ND1 | PubChem: 124091040 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H29F4N5O2 | Mol. Weight: 567.2257 | logP: 5.6213 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 83.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 530 | A | 81.95 | 9.51 | Vinyl Carbonyl |  |
Binding Affinity |
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