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Complex #736 — Ru(2) [RCT]

2D Structure

Structure
⬇ MOL V3000

Info

ID736
MetalRu
Oxidation state2
Charge1
Donor atoms{"S": 1, "N": 3, "P": 2}
AbbreviationRCT
SMILES[S-]C1=NCCS1.c1ccc(-c2ccccn2)nc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1

TUCAN

C39H36N3P2RuS2/(1-37)(2-45)(3-38)(4-68)(5-40)(6-41)(7-63)(8-64)(9-47)(10-46)(11-68)(12-48)(13-52)(14-69)(15-44)(16-43)(17-69)(18-39)(19-49)(20-53)(21-54)(22-55)(23-50)(24-51)(25-56)(26-58)(27-59)(28-57)(29-42)(30-74)(31-74)(32-65)(33-65)(34-60)(35-61)(36-62)(37-40)(37-70)(38-40)(38-41)(39-47)(39-52)(41-45)(42-44)(42-66)(43-44)(43-63)(45-70)(46-47)(46-71)(48-52)(48-71)(49-53)(49-72)(50-55)(50-72)(51-56)(51-73)(53-54)(54-55)(56-59)(57-58)(57-73)(58-59)(60-61)(60-62)(61-64)(62-67)(63-76)(64-77)(65-74)(65-78)(66-67)(66-76)(67-77)(68-69)(68-79)(69-80)(70-79)(71-79)(72-80)(73-80)(74-82)(75-78)(75-81)(75-82)(76-83)(77-83)(78-83)(79-83)(80-83)(82-83)

Measurements (26)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
OVCAR-30.18 10.1016/j.biopha.2024.117059 2024
PANC-10.5 10.1016/j.biopha.2024.117059 2024
CAL-270.65 10.1016/j.biopha.2024.117059 2024
THP-10.95 10.1016/j.biopha.2024.117059 2024
A3751.1 10.1016/j.biopha.2024.117059 2024
NB41.1 10.1016/j.biopha.2024.117059 2024
Jurkat1.4 10.1016/j.biopha.2024.117059 2024
K-5621.5 10.1016/j.biopha.2024.117059 2024
SCC-91.6 10.1016/j.biopha.2024.117059 2024
DU-1451.6 10.1016/j.biopha.2024.117059 2024
SCC-251.7 10.1016/j.biopha.2024.117059 2024
HepG21.8 10.1016/j.biopha.2024.117059 2024
HL602 10.1016/j.biopha.2024.117059 2024
MRC-52.1 10.1016/j.biopha.2024.117059 2024
B16-F102.1 10.1016/j.biopha.2024.117059 2024
MCF-72.4 10.1016/j.biopha.2024.117059 2024
U-87 MG2.7 10.1016/j.biopha.2024.117059 2024
HSC-32.7 10.1016/j.biopha.2024.117059 2024
BJ2.7 10.1016/j.biopha.2024.117059 2024
A5492.9 10.1016/j.biopha.2024.117059 2024
MDA-MB-2313.4 10.1016/j.biopha.2024.117059 2024
4T13.6 10.1016/j.biopha.2024.117059 2024
KG-1a4 10.1016/j.biopha.2024.117059 2024
PBMC5.9 10.1016/j.biopha.2024.117059 2024
SCC-46.6 10.1016/j.biopha.2024.117059 2024
HCT-1169.2 10.1016/j.biopha.2024.117059 2024

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.

experimental validation surface
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