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Biomedical Knowledge Data Package
This package has 20 modules. The Metabolic Reactions Module has 4 tables. Preview the first five rows of each table or Explore the schema
Metabolic Reactions Module
4 Tables
A sequential representation of the metabolic reactions that drugs are involved in. Depending on available information, this may include metabolizing enzymes, reaction type, substrates, products, pharmacological activity of metabolites, and a structural representation of the biochemical reactions.
id | type | element_type | element_id | reaction_id | stoichiometry | circulating |
|---|---|---|---|---|---|---|
3 | LeftReactionElement | Drug | 1435 | 2 | unknown | |
5 | LeftReactionElement | Drug | 1435 | 3 | unknown | |
6 | RightReactionElement | Metabolite | 3 | 3 | unknown | |
7 | LeftReactionElement | Drug | 1435 | 4 | unknown | |
8 | RightReactionElement | Metabolite | 4 | 4 | unknown |
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id | reaction_id | biodb_id | role | vmax | vmax_unit | km | km_unit | reaction_type |
|---|---|---|---|---|---|---|---|---|
8 | 2 | BE0002793 | confirmed | demethylation | ||||
9 | 2 | BE0002887 | confirmed | demethylation | ||||
10 | 2 | BE0003536 | confirmed | demethylation | ||||
11 | 2 | BE0002433 | confirmed | demethylation | ||||
12 | 3 | BE0002433 | confirmed | 3-hydroxylation |
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id | drug_id | direction | spontaneous | balanced_equation | sequence | reaction_type | activity | major |
|---|---|---|---|---|---|---|---|---|
2 | 1435 | > | 0 | 1 | demethylation | unknown | 0 | |
3 | 1435 | 0 | 1 | 3-hydroxylation | unknown | 0 | ||
4 | 1435 | 0 | 1 | 4-hydroxylation | unknown | 0 | ||
5 | 796 | 0 | 2 | O-deethylation | unknown | 0 | ||
6 | 796 | 0 | 2 | N-glucuronidation | unknown | 0 |
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id | drugbank_id | name | description | cas_number | activity | moldb_smiles | moldb_formula | moldb_inchi | moldb_inchikey | moldb_average_mass | moldb_mono_mass |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | DBMET00001 | N-Desmethylaminopyrine | unknown | CNC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 | C12H15N3O | InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 | JILCEWWZTBBOFS-UHFFFAOYSA-N | 217.267 | 217.121512117 | ||
3 | DBMET00003 | 3-Hydroxymethylantipyrine | unknown | CN1N(C(=O)C=C1CO)C1=CC=CC=C1 | C11H12N2O2 | InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3 | JBJKAGOWIZGVTR-UHFFFAOYSA-N | 204.2252 | 204.089877638 | ||
4 | DBMET00004 | 4-Hydroxyantipyrine | unknown | CN1N(C(=O)C(O)=C1C)C1=CC=CC=C1 | C11H12N2O2 | InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 | SKVPTPMWXJSBTF-UHFFFAOYSA-N | 204.2252 | 204.089877638 | ||
5 | DBMET00005 | O-Deethylated candesartan | unknown | OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1 | C22H16N6O3 | InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27) | KLCPKPIDOPBIQW-UHFFFAOYSA-N | 412.4008 | 412.128388408 | ||
6 | DBMET00006 | Candesartan N2-glucuronide | unknown | [H][C@@]1(O)[C@@]([H])(O)C([H])(O[C@]([H])(C(O)=O)[C@@]1([H])O)N1N=NN=C1C1=CC=CC=C1C1=CC=C(CN2C(OCC)=NC3=CC=CC(C(O)=O)=C23)C=C1 | C30H28N6O9 | InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1 | RGWIRVSYWBHDIC-XOEMIVIESA-N | 616.5781 | 616.191776524 |
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Showing 4 of 4 tables