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Sandpit Group: UsefulChem_Mashup
My aim here is to see whether it is possible to set up a search using easily accesible tools that takes an RSS feed with molecular information (e.g. what have I synthesised today) and then attempt to search for instances where that compound has been used in an assay for e.g. inhibition of a drug target.
In the future it would be exciting to do this with substucture searching but this doesn't seem likely with currently available tools.
The aim of this post is to expose an INCHI and INCHIKEY of compounds that have been synthesised in Jean-Claude Bradley's group. I am doing this here because the UsefulChem wiki doesn't have an appropriate feed and so I have control over the exposure.
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,8-10,15,21H2,1-5H3,(H,32,35)/b16-7
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,8-10,15,21H2,1-5H3,(H,32,35)/b16-7
My aim here is to see whether it is possible to set up a search using easily accesible tools that takes an RSS feed with molecular information (e.g. what have I synthesised today) and then attempt to search for instances where that compound has been used in an assay for e.g. inhibition of a drug target.
In the future it would be exciting to do this with substucture searching but this doesn't seem likely with currently available tools.
The aim of this post is to expose an INCHI and INCHIKEY of compounds that have been synthesised in Jean-Claude Bradley's group. I am doing this here because the UsefulChem wiki doesn't have an appropriate feed and so I have control over the exposure.
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,8-10,15,21H2,1-5H3,(H,32,35)/b16-7
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,8-10,15,21H2,1-5H3,(H,32,35)/b16-7