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ETL configuration for BMEG
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Compound SB525334 or SB-525334? #360

Closed kellrott closed 1 year ago

kellrott commented 4 years ago

From #93

Should the name for compound SB52334 be SB525334 or SB-525334? It seems the name for this compound was misspelt at some dataset (e.g. GDSC), and adopted by other datasets or DBs?

The target gene for this compound is ALK5, its target pathway is RTK signaling, its PubCHEM ID is 9967941.

The profile for this compound at dockingfiles: http://dockingfiles.umh.es/anticancer-drugs/Anticancer_drugsview.asp?showdetail=&Id=77

The corresponding pubchem page for the compound:

https://pubchem.ncbi.nlm.nih.gov/compound/9967941

The misspelling of the compound name is also reflected in a benchmark dataset provided by Argonne National Laboratory Mathematics & Computer Science Division at: http://ftp.mcs.anl.gov/pub/candle/public/benchmarks/Pilot1/combo/drug_info

ID NAME CLEAN_NAME SMILES INCHIKEY PUBCHEM GDSC.304 SB52334 SB52334 NULL NULL 9967941

CTRP.445 SB-525334 SB525334 Cc1cccc(n1)-c1[nH]c(nc1-c1ccc2nccnc2c1)C(C)(C)C NULL 9967941

SB52334 and SB525334 have the same PubCHEM ID, but only the latter name (SB525334) has a corresponding PubCHEM page. Thus the name SB52334 / SB-52334 may be misspelt.

adamstruck commented 4 years ago

Confirmed that we still have no compound mapping for SB52334 in rc4 or the upcoming rc5 release.

kellrott commented 4 years ago

Not mapped in PharmacoDB: https://pharmacodb.pmgenomics.ca/drugs/614

eleonora-ottina commented 4 years ago

Are the two compounds SB52334 be SB525334 chemically identical?