Ligand |
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| Ligand Name: 1-[(7R)-16-chloro-15-(5-methyl-2H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(18),10,12,14,16-pentaen-5-yl]prop-2-en-1-one | ||
| Canonical SMILES: c1[nH]nc(c12)ccc(C)c2-c(c(Cl)c3)cc(c34)ncc5c4N6[C@@H](CO5)CN(CC6)C(=O)C=C | ||
| Standard InChI: InChI=1S/C25H22ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h3-5,8-11,15H,1,6-7,12-13H2,2H3,(H,28,29)/t15-/m1/s1 | ||
| HET Code: MKW | PubChem: 138678788 | |
| DrugBank: - | ChEMBL: CHEMBL4483782 | |
| Molecular Formula: C25H22ClN5O2 | Mol. Weight: 459.1462 | logP: 4.33552 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 74.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 114.2 | 10.03 | Vinyl Carbonyl |  |
Binding Affinity |
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