Ligand |
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| Ligand Name: (3R,5R)-4-bromo-9-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-3,5-dimethyl-3,5-dithia-4-palladatricyclo[5.3.1.0⁴,¹¹]undeca-1(11),7,9-triene-3,5-diium | ||
| Canonical SMILES: CCO[P@](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-] | ||
| Standard InChI: InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3;;/h7-10,12-13H,4-6,11,15-16H2,1-3H3;1H;/q;;+3/p-1/t28-;;/m1../s1 | ||
| HET Code: SXC | PubChem: 49867699 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H27BrNO5PPdS2+2 | Mol. Weight: 652.92755 | logP: 5.2785 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 120 | A | 10.9 | - | Phosphonate |  |
Binding Affinity |
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