ChemblDB 21 was released!

Some days ago, CHEMBLDB 21 was released.
I installed chembldb 21 to my mac book yesterday. (postgres.)
I checked DB schema and interested in some table.
New chembl has table about metabolism.
ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_21/chembl_21_schema_documentation.htmlt has data about drug metabolism pathways.
I checked db. Type SQL query. I used copy command to get data as CSV format.

chembl_21=# COPY (select compound_structures.canonical_smiles, 
compound_name, met_conversion,pathway_key from compound_records,
compound_structures, metabolism 
where compound_records.record_id=metabolism.substrate_record_id and compound_structures.molregno=compound_records.molregno
 limit(200))
 TO '/Users/iwatobipen/develop/chembldb/test.csv'
 (DELIMITER ',' , FORMAT csv,HEADER TRUE);

Generate data was following.

canonical_smiles,compound_name,met_conversion,pathway_key
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(O)CO,Epirubicinol,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,Epirubicin,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,Epirubicin,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,Epirubicin,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,Epirubicin,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(O)CO,Epirubicinol,,"Fig. 2, p.19"
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(O)CO,Epirubicinol,,"Fig. 2, p.19"
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC,Aliskiren,O-dealkylation,"Fig. 9, p164/165"
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC,Aliskiren,O-demethylation of the methoxypropoxy side chain,"Fig. 2.1.4.1, p.46"
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC,Aliskiren,Oxidative dealkylation,"Fig. 2, p.19"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCCO,Metabolite M3,,"Fig. 2.1.1.1, p.35"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCC(=O)O,Metabolite M2,,"Fig. 2.1.1.1, p.35"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCCO,Metabolite M3,C-oxidation,"Fig. 2.1.1.1, p.35"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCCO,Metabolite M3,Oxidation,"Fig. 2.1.4.1, p.46"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCCO,Metabolite M3,Oxidation,"Fig. 9, p164/165"
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC,Aliskiren,,"Fig. 2.1.1.1, p.35"
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1O,Metabolite M1,Glucuronidation,"Fig. 2.1.1.1, p.35"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1O,Metabolite M4,Glucuronidation,"Fig. 2.1.1.1, p.35"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1O,Metabolite M4,O-glucuronidation,"Fig. 9, p164/165"
COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)cc1OCCC(=O)O,Metabolite M2,,"Fig. 9, p164/165"

Works fine.
I’ll check more details of chembldb. It’s useful for Drug discovery project.

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