Ligand |
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| Ligand Name: Ru(bpy)2(A-Phen)(K97C) | ||
| Canonical SMILES: [Ru++].C1=CN=C(C=C1)C1=CC=CC=N1.C1=CN=C(C=C1)C1=NC=CC=C1.ICC(=O)Nc1cc2C=CC=Nc2c2N=CC=Cc12 | ||
| Standard InChI: InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H; | ||
| HET Code: RU8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H26IN7ORu | Mol. Weight: 776.6 | logP: 2.47 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 2 | TPSA: 106.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 97 | B | 58.36 | - | Halomethyl Carbonyl |  |
Binding Affinity |
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