Question: Is there any way to map ChEMBL compound IDs to KEGG Drug IDs?
2
gravatar for Misha
8 months ago by
Misha20
United States
Misha20 wrote:

Dear All,

I am looking for a way in which I can map or get the ChEMBL compound IDs to KEGG Drug IDs compounds.

For eg. Say the ChEMBl compound id is CHEMBL113, the corresponding KEGG Drug ID for this ChEMBL compound is D00528. Similarly, I have a list of many ChEMBl compound ids for which I have to find their corresponding KEGG Drug IDs. Any Suggestions?

Thanks.

mapping kegg drug id chembl • 323 views
ADD COMMENTlink modified 7 months ago by tamerg80 • written 8 months ago by Misha20
1
gravatar for Wolf Ihlenfeldt
8 months ago by
Wolf Ihlenfeldt70 wrote:

Cactvs toolkit www.xemistry.com/academic free software for academic users only):

a) Python

pycactvs>Ens('CHEMBL113').E_KEGG_DRUG_ID
'D00528'

b) Tcl

cactvs>ens get CHEMBL113 E_KEGG_DRUG_ID
D00528
ADD COMMENTlink written 8 months ago by Wolf Ihlenfeldt70
0
gravatar for tamerg
7 months ago by
tamerg80
tamerg80 wrote:

Alternatively you can use biobtree for this mapping locally. It has both R and Python clients. For example with R in following way

# retrieve chembl related database 
bbBuiltInDB(type = '4')
# start biobtreeR
bbStart()
# perform mapping
bbMapping('CHEMBL113','map(chebi).map(kegg)')
ADD COMMENTlink written 7 months ago by tamerg80
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