Info
| ID | 3919 |
| Metal | Ru |
| Oxidation state | 2 |
| Charge | 2 |
| Donor atoms | {"N": 6} |
| Abbreviation | 2 |
| SMILES | Cc1cccc(CC(NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1.Cc1cccc(CC(NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1 |
TUCAN
C58H50Cl4N10O4Ru/(1-53)(2-93)(3-70)(4-55)(5-56)(6-58)(7-74)(8-79)(9-89)(10-54)(11-90)(12-99)(13-57)(14-68)(15-100)(16-62)(17-59)(18-78)(19-61)(20-65)(21-75)(22-67)(23-93)(24-63)(25-91)(26-64)(27-92)(28-79)(29-66)(30-77)(31-80)(32-80)(33-51)(34-60)(35-94)(36-94)(37-51)(38-71)(39-69)(40-51)(41-52)(42-72)(43-52)(44-52)(45-76)(46-73)(47-111)(48-112)(49-114)(50-113)(51-82)(52-83)(53-85)(53-105)(54-55)(54-89)(55-56)(56-95)(57-58)(57-90)(58-68)(59-60)(59-81)(60-62)(61-70)(61-106)(62-82)(63-71)(63-84)(64-65)(64-75)(65-91)(66-67)(66-77)(67-92)(68-96)(69-71)(69-83)(70-85)(72-86)(72-107)(73-76)(73-108)(74-81)(74-82)(75-97)(76-86)(77-98)(78-83)(78-84)(79-81)(79-99)(80-84)(80-100)(85-102)(86-104)(87-93)(87-109)(88-94)(88-110)(89-115)(90-116)(91-117)(92-118)(93-112)(94-113)(95-96)(95-115)(96-116)(97-98)(97-117)(98-118)(99-101)(99-111)(100-103)(100-114)(101-112)(101-120)(102-111)(102-119)(103-113)(103-122)(104-114)(104-121)(105-106)(105-124)(106-123)(107-108)(107-126)(108-125)(115-127)(116-127)(117-127)(118-127)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| CSTB | 3.4 | 0.28 | 10.1371/journal.pone.0142527 | 2015 |
| Hs578T | 11 | 0.89 | 10.1371/journal.pone.0142527 | 2015 |
| MDA-MB-231 | 1.3e+02 | 1.6 | 10.1371/journal.pone.0142527 | 2015 |
Source-assisted 2D generator
Builds the drawing from source ligand graphs and explicit donor metadata, then uses Metal2D only for layout. Publication output uses black bonds without arrows or colour highlighting; validated octahedral enantiomers are encoded directly with solid and hashed wedge bonds.
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