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Copy path24-5.1 Query ChEBI data via REST
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24-5.1 Query ChEBI data via REST
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{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"24-5.1 Query ChEBI data via REST","provenance":[],"collapsed_sections":[],"authorship_tag":"ABX9TyMwXTE8ewsIw1MU4cjmQFTJ"},"kernelspec":{"name":"python3","display_name":"Python 3"}},"cells":[{"cell_type":"code","metadata":{"id":"VQtPkmlc8U5T","executionInfo":{"status":"ok","timestamp":1605343800496,"user_tz":-60,"elapsed":816,"user":{"displayName":"Dr. Thorsten Gressling","photoUrl":"https://lh3.googleusercontent.com/a-/AOh14Gjsy54zs1Pd2tw4fMBrz3a7FsYlzNHgwHWDqLywqA=s64","userId":"08619859847936335393"}}},"source":["# Query ChEBI data via REST\n","# author: Gressling, T; based on documentation by Kott\n","# license: MIT License # code: github.com/gressling/examples\n","# activity: single example # index: 24-5\n","# https://github.com/chembl/chembl_webresource_client"],"execution_count":1,"outputs":[]},{"cell_type":"code","metadata":{"id":"xVonXFW68a8C","executionInfo":{"status":"ok","timestamp":1605343807581,"user_tz":-60,"elapsed":6192,"user":{"displayName":"Dr. Thorsten Gressling","photoUrl":"https://lh3.googleusercontent.com/a-/AOh14Gjsy54zs1Pd2tw4fMBrz3a7FsYlzNHgwHWDqLywqA=s64","userId":"08619859847936335393"}},"outputId":"548f2458-eb62-4aa0-d56a-59c161fd6e09","colab":{"base_uri":"https://localhost:8080/"}},"source":["!pip install chembl_webresource_client"],"execution_count":2,"outputs":[{"output_type":"stream","text":["Collecting chembl_webresource_client\n","\u001b[?25l Downloading https://files.pythonhosted.org/packages/2e/48/0db29040c92726fcc6f99a5bc89e0ea8cf5a9d84753ebaaf53108792da2a/chembl-webresource-client-0.10.2.tar.gz (51kB)\n","\r\u001b[K |██████▍ | 10kB 11.4MB/s eta 0:00:01\r\u001b[K |████████████▊ | 20kB 16.7MB/s eta 0:00:01\r\u001b[K |███████████████████ | 30kB 9.0MB/s eta 0:00:01\r\u001b[K |█████████████████████████▍ | 40kB 8.7MB/s eta 0:00:01\r\u001b[K |███████████████████████████████▊| 51kB 4.5MB/s eta 0:00:01\r\u001b[K |████████████████████████████████| 61kB 3.2MB/s \n","\u001b[?25hRequirement already satisfied: urllib3 in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (1.24.3)\n","Requirement already satisfied: requests>=2.18.4 in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (2.23.0)\n","Collecting requests-cache>=0.4.7\n"," Downloading https://files.pythonhosted.org/packages/7f/55/9b1c40eb83c16d8fc79c5f6c2ffade04208b080670fbfc35e0a5effb5a92/requests_cache-0.5.2-py2.py3-none-any.whl\n","Requirement already satisfied: easydict in /usr/local/lib/python3.6/dist-packages (from chembl_webresource_client) (1.9)\n","Requirement already satisfied: idna<3,>=2.5 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (2.10)\n","Requirement already satisfied: chardet<4,>=3.0.2 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (3.0.4)\n","Requirement already satisfied: certifi>=2017.4.17 in /usr/local/lib/python3.6/dist-packages (from requests>=2.18.4->chembl_webresource_client) (2020.6.20)\n","Building wheels for collected packages: chembl-webresource-client\n"," Building wheel for chembl-webresource-client (setup.py) ... \u001b[?25l\u001b[?25hdone\n"," Created wheel for chembl-webresource-client: filename=chembl_webresource_client-0.10.2-cp36-none-any.whl size=55662 sha256=7f9ae6b2223c639a5c66747c5d4483b9c7c2d3a1fd746d3f392ac61d8d2a6e7c\n"," Stored in directory: /root/.cache/pip/wheels/e6/96/19/3f042bfda7c669bfe24c8278477f57b0fbbf3e488b4c09e3a8\n","Successfully built chembl-webresource-client\n","Installing collected packages: requests-cache, chembl-webresource-client\n","Successfully installed chembl-webresource-client-0.10.2 requests-cache-0.5.2\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"ouPtXqbI9mn9","executionInfo":{"status":"ok","timestamp":1605344210164,"user_tz":-60,"elapsed":593,"user":{"displayName":"Dr. Thorsten Gressling","photoUrl":"https://lh3.googleusercontent.com/a-/AOh14Gjsy54zs1Pd2tw4fMBrz3a7FsYlzNHgwHWDqLywqA=s64","userId":"08619859847936335393"}}},"source":["from chembl_webresource_client.new_client import new_client\n","compound = new_client.molecule\n","c = compound.search('CHEMBL1')"],"execution_count":11,"outputs":[]},{"cell_type":"code","metadata":{"id":"wLZYjYcK-OWP","executionInfo":{"status":"ok","timestamp":1605344239402,"user_tz":-60,"elapsed":594,"user":{"displayName":"Dr. Thorsten Gressling","photoUrl":"https://lh3.googleusercontent.com/a-/AOh14Gjsy54zs1Pd2tw4fMBrz3a7FsYlzNHgwHWDqLywqA=s64","userId":"08619859847936335393"}},"outputId":"6c217eb8-44fe-4214-c946-061ae9e6c3dc","colab":{"base_uri":"https://localhost:8080/"}},"source":["print (c)"],"execution_count":13,"outputs":[{"output_type":"stream","text":["[{'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': None, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': -1, 'max_phase': 0, 'molecule_chembl_id': 'CHEMBL1', 'molecule_hierarchy': {'molecule_chembl_id': 'CHEMBL1', 'parent_chembl_id': 'CHEMBL1'}, 'molecule_properties': {'alogp': '4.87', 'aromatic_rings': 2, 'cx_logd': '3.53', 'cx_logp': '3.53', 'cx_most_apka': None, 'cx_most_bpka': None, 'full_molformula': 'C32H32O8', 'full_mwt': '544.60', 'hba': 8, 'hba_lipinski': 8, 'hbd': 0, 'hbd_lipinski': 0, 'heavy_atoms': 40, 'molecular_species': 'NEUTRAL', 'mw_freebase': '544.60', 'mw_monoisotopic': '544.2097', 'num_lipinski_ro5_violations': 1, 'num_ro5_violations': 1, 'psa': '89.52', 'qed_weighted': '0.39', 'ro3_pass': 'N', 'rtb': 2}, 'molecule_structures': {'canonical_smiles': 'COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1', 'molfile': '\\n RDKit 2D\\n\\n 44 50 0 0 0 0 0 0 0 0999 V2000\\n 15.8842 -2.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.8842 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.1695 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.1695 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.7385 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4563 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 16.5989 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.3115 -0.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.8842 0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.8840 -2.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.1452 -2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0156 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.7385 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4529 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0255 0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.0240 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.7433 0.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.3130 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.7385 -2.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4626 -1.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.2816 -1.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.7399 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4501 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.1613 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.1637 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4489 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.7405 1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.0207 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.3105 -2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 14.4479 2.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 15.1646 3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 16.5915 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 16.6010 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.3025 -3.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.0278 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.7445 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.4573 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.4546 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.7332 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.0233 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.1696 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.8889 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 16.1816 -3.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.0097 -3.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19 36 1 0\\n 32 18 1 0\\n 14 20 1 1\\n 18 21 1 1\\n 2 9 2 0\\n 4 2 1 0\\n 22 23 2 0\\n 1 10 1 0\\n 23 24 1 0\\n 3 1 1 0\\n 24 25 2 0\\n 5 11 1 0\\n 25 26 1 0\\n 1 32 2 0\\n 26 27 2 0\\n 27 22 1 0\\n 5 12 1 0\\n 13 14 1 0\\n 28 29 1 0\\n 29 33 1 0\\n 3 6 1 0\\n 26 30 1 0\\n 4 14 1 0\\n 30 31 1 0\\n 13 5 1 0\\n 7 32 1 0\\n 5 6 1 0\\n 10 33 1 0\\n 13 16 1 0\\n 29 34 1 1\\n 14 23 1 0\\n 22 15 1 0\\n 35 36 2 0\\n 15 16 1 0\\n 36 37 1 0\\n 7 2 1 0\\n 37 38 2 0\\n 13 17 1 1\\n 38 39 1 0\\n 35 18 1 0\\n 39 40 2 0\\n 40 35 1 0\\n 3 4 2 0\\n 38 41 1 0\\n 7 8 2 0\\n 41 42 1 0\\n 18 29 1 0\\n 33 43 1 0\\n 28 19 1 0\\n 33 44 1 0\\nM END\\n\\n> <chembl_id>\\nCHEMBL1\\n\\n> <chembl_pref_name>\\nNone\\n\\n', 'standard_inchi': 'InChI=1S/C32H32O8/c1-31(2)19-13-37-21-11-15(35-5)7-9-17(21)23(19)25-27(33)28(34)26-24-18-10-8-16(36-6)12-22(18)38-14-20(24)32(3,4)40-30(26)29(25)39-31/h7-12,19-20,23-24H,13-14H2,1-6H3/t19-,20+,23+,24-', 'standard_inchi_key': 'GHBOEFUAGSHXPO-XZOTUCIWSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Small molecule', 'natural_product': -1, 'oral': False, 'parenteral': False, 'polymer_flag': False, 'pref_name': None, 'prodrug': -1, 'score': 25.0, 'structure_type': 'MOL', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_class': None, 'withdrawn_country': None, 'withdrawn_flag': False, 'withdrawn_reason': None, 'withdrawn_year': None}]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"pG1uDqVa8gEx","executionInfo":{"status":"ok","timestamp":1605344456753,"user_tz":-60,"elapsed":1281,"user":{"displayName":"Dr. Thorsten Gressling","photoUrl":"https://lh3.googleusercontent.com/a-/AOh14Gjsy54zs1Pd2tw4fMBrz3a7FsYlzNHgwHWDqLywqA=s64","userId":"08619859847936335393"}},"outputId":"6e6ec9cd-336f-45a9-bf86-6c6582cdd397","colab":{"base_uri":"https://localhost:8080/"}},"source":["c = compound.search('CHEMBL1642')\n","print (c)"],"execution_count":15,"outputs":[{"output_type":"stream","text":["[{'atc_classifications': [], 'availability_type': 1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': 31690, 'chirality': 2, 'cross_references': [{'xref_id': 'imatinib%20mesylate', 'xref_name': 'imatinib mesylate', 'xref_src': 'DailyMed'}, {'xref_id': '144205237', 'xref_name': 'SID: 144205237', 'xref_src': 'PubChem'}, {'xref_id': '170465393', 'xref_name': 'SID: 170465393', 'xref_src': 'PubChem'}, {'xref_id': '49681833', 'xref_name': 'SID: 49681833', 'xref_src': 'PubChem'}], 'dosed_ingredient': True, 'first_approval': 2001, 'first_in_class': 0, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': 0, 'max_phase': 4, 'molecule_chembl_id': 'CHEMBL1642', 'molecule_hierarchy': {'molecule_chembl_id': 'CHEMBL1642', 'parent_chembl_id': 'CHEMBL941'}, 'molecule_properties': {'alogp': '4.59', 'aromatic_rings': 4, 'cx_logd': '3.80', 'cx_logp': '4.38', 'cx_most_apka': '12.69', 'cx_most_bpka': '7.84', 'full_molformula': 'C30H35N7O4S', 'full_mwt': '589.72', 'hba': 7, 'hba_lipinski': 8, 'hbd': 2, 'hbd_lipinski': 2, 'heavy_atoms': 37, 'molecular_species': 'NEUTRAL', 'mw_freebase': '493.62', 'mw_monoisotopic': '493.2590', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '86.28', 'qed_weighted': '0.39', 'ro3_pass': 'N', 'rtb': 7}, 'molecule_structures': {'canonical_smiles': 'CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1', 'molfile': '\\n RDKit 2D\\n\\n 42 45 0 0 0 0 0 0 0 0999 V2000\\n 12.8839 -5.2557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8839 -4.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 12.8839 -6.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 11.8444 -5.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 13.9233 -5.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7770 -10.5111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0787 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 9.0839 -8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7875 -7.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4858 -8.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4806 -9.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7897 -6.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -3.8915 -3.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2935 -3.7495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 7.7728 -11.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0140 -5.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0217 -7.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.3245 -8.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6197 -7.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 2.6122 -5.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.3093 -5.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 1 3 1 0\\n 1 4 2 0\\n 1 5 2 0\\n 24 25 2 0\\n 6 11 1 0\\n 25 26 1 0\\n 14 15 1 0\\n 26 27 2 0\\n 27 22 1 0\\n 7 8 1 0\\n 25 28 1 0\\n 15 16 2 0\\n 24 29 1 0\\n 8 9 1 0\\n 29 30 1 0\\n 16 17 1 0\\n 30 31 2 0\\n 9 10 1 0\\n 31 32 1 0\\n 17 18 2 0\\n 32 33 2 0\\n 18 13 1 0\\n 33 34 1 0\\n 10 11 1 0\\n 34 35 2 0\\n 35 30 1 0\\n 16 19 1 0\\n 6 36 1 0\\n 19 20 1 0\\n 37 38 2 0\\n 9 12 1 0\\n 38 39 1 0\\n 19 21 2 0\\n 39 40 2 0\\n 40 41 1 0\\n 20 22 1 0\\n 41 42 2 0\\n 42 37 1 0\\n 34 37 1 0\\n 12 13 1 0\\n 22 23 2 0\\n 6 7 1 0\\n 23 24 1 0\\n 13 14 2 0\\nM END\\n\\n> <chembl_id>\\nCHEMBL1642\\n\\n> <chembl_pref_name>\\nIMATINIB MESYLATE\\n\\n', 'standard_inchi': 'InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)', 'standard_inchi_key': 'YLMAHDNUQAMNNX-UHFFFAOYSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Gleevec', 'syn_type': 'OTHER', 'synonyms': 'Gleevec'}, {'molecule_synonym': 'Gleevec', 'syn_type': 'TRADE_NAME', 'synonyms': 'GLEEVEC'}, {'molecule_synonym': 'Glivec', 'syn_type': 'TRADE_NAME', 'synonyms': 'GLIVEC'}, {'molecule_synonym': 'Imatinib mesilate', 'syn_type': 'BNF', 'synonyms': 'IMATINIB MESILATE'}, {'molecule_synonym': 'Imatinib mesilate', 'syn_type': 'JAN', 'synonyms': 'IMATINIB MESILATE'}, {'molecule_synonym': 'Imatinib mesilate', 'syn_type': 'OTHER', 'synonyms': 'IMATINIB MESILATE'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'BAN', 'synonyms': 'Imatinib mesylate'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'INN', 'synonyms': 'Imatinib mesylate'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'FDA', 'synonyms': 'IMATINIB MESYLATE'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'OTHER', 'synonyms': 'IMATINIB MESYLATE'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'TRADE_NAME', 'synonyms': 'IMATINIB MESYLATE'}, {'molecule_synonym': 'Imatinib mesylate', 'syn_type': 'USAN', 'synonyms': 'IMATINIB MESYLATE'}, {'molecule_synonym': 'Imatinib methanesulfonate', 'syn_type': 'MERCK_INDEX', 'synonyms': 'IMATINIB METHANESULFONATE'}, {'molecule_synonym': 'STI571', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'STI571'}, {'molecule_synonym': 'STI-571', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'STI 571'}], 'molecule_type': 'Small molecule', 'natural_product': 0, 'oral': True, 'parenteral': False, 'polymer_flag': False, 'pref_name': 'IMATINIB MESYLATE', 'prodrug': 0, 'score': 16.0, 'structure_type': 'MOL', 'therapeutic_flag': True, 'topical': False, 'usan_stem': '-tinib', 'usan_stem_definition': 'tyrosine kinase inhibitors', 'usan_substem': '-tinib', 'usan_year': None, 'withdrawn_class': None, 'withdrawn_country': None, 'withdrawn_flag': False, 'withdrawn_reason': None, 'withdrawn_year': None}, {'atc_classifications': ['L01XE01'], 'availability_type': 1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': 45783, 'chirality': 2, 'cross_references': [{'xref_id': 'imatinib%20mesylate', 'xref_name': 'imatinib mesylate', 'xref_src': 'DailyMed'}, {'xref_id': '103905596', 'xref_name': 'SID: 103905596', 'xref_src': 'PubChem'}, {'xref_id': '124892207', 'xref_name': 'SID: 124892207', 'xref_src': 'PubChem'}, {'xref_id': '124892208', 'xref_name': 'SID: 124892208', 'xref_src': 'PubChem'}, {'xref_id': '124892209', 'xref_name': 'SID: 124892209', 'xref_src': 'PubChem'}, {'xref_id': '26755316', 'xref_name': 'SID: 26755316', 'xref_src': 'PubChem'}, {'xref_id': '29215405', 'xref_name': 'SID: 29215405', 'xref_src': 'PubChem'}, {'xref_id': '50100104', 'xref_name': 'SID: 50100104', 'xref_src': 'PubChem'}, {'xref_id': 'Imatinib', 'xref_name': None, 'xref_src': 'Wikipedia'}], 'dosed_ingredient': False, 'first_approval': 2001, 'first_in_class': 0, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': 0, 'max_phase': 4, 'molecule_chembl_id': 'CHEMBL941', 'molecule_hierarchy': {'molecule_chembl_id': 'CHEMBL941', 'parent_chembl_id': 'CHEMBL941'}, 'molecule_properties': {'alogp': '4.59', 'aromatic_rings': 4, 'cx_logd': '3.80', 'cx_logp': '4.38', 'cx_most_apka': '12.69', 'cx_most_bpka': '7.84', 'full_molformula': 'C29H31N7O', 'full_mwt': '493.62', 'hba': 7, 'hba_lipinski': 8, 'hbd': 2, 'hbd_lipinski': 2, 'heavy_atoms': 37, 'molecular_species': 'NEUTRAL', 'mw_freebase': '493.62', 'mw_monoisotopic': '493.2590', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '86.28', 'qed_weighted': '0.39', 'ro3_pass': 'N', 'rtb': 7}, 'molecule_structures': {'canonical_smiles': 'Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1', 'molfile': '\\n RDKit 2D\\n\\n 37 41 0 0 0 0 0 0 0 0999 V2000\\n 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 1 0\\n 2 3 1 0\\n 3 4 1 0\\n 4 5 1 0\\n 5 6 1 0\\n 6 7 1 0\\n 7 8 2 0\\n 8 9 1 0\\n 9 10 2 0\\n 10 11 1 0\\n 11 12 2 0\\n 12 7 1 0\\n 10 13 1 0\\n 13 14 2 0\\n 13 15 1 0\\n 15 16 1 0\\n 16 17 2 0\\n 17 18 1 0\\n 18 19 2 0\\n 19 20 1 0\\n 19 21 1 0\\n 21 22 1 0\\n 22 23 1 0\\n 23 24 2 0\\n 24 25 1 0\\n 25 26 2 0\\n 26 27 1 0\\n 27 28 2 0\\n 28 23 1 0\\n 27 29 1 0\\n 29 30 2 0\\n 30 31 1 0\\n 31 32 2 0\\n 32 33 1 0\\n 33 34 2 0\\n 34 29 1 0\\n 21 35 2 0\\n 35 16 1 0\\n 5 36 1 0\\n 36 37 1 0\\n 37 2 1 0\\nM END\\n\\n> <chembl_id>\\nCHEMBL941\\n\\n> <chembl_pref_name>\\nIMATINIB\\n\\n', 'standard_inchi': 'InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)', 'standard_inchi_key': 'KTUFNOKKBVMGRW-UHFFFAOYSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'Gleevec', 'syn_type': 'OTHER', 'synonyms': 'Gleevec'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'FDA', 'synonyms': 'Imatinib'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'USAN', 'synonyms': 'Imatinib'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'ATC', 'synonyms': 'IMATINIB'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'BAN', 'synonyms': 'IMATINIB'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'INN', 'synonyms': 'IMATINIB'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'MERCK_INDEX', 'synonyms': 'IMATINIB'}, {'molecule_synonym': 'Imatinib', 'syn_type': 'OTHER', 'synonyms': 'IMATINIB'}, {'molecule_synonym': 'STI-571', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'STI-571'}], 'molecule_type': 'Small molecule', 'natural_product': 0, 'oral': True, 'parenteral': False, 'polymer_flag': False, 'pref_name': 'IMATINIB', 'prodrug': 0, 'score': 9.0, 'structure_type': 'MOL', 'therapeutic_flag': True, 'topical': False, 'usan_stem': '-tinib', 'usan_stem_definition': 'tyrosine kinase inhibitors', 'usan_substem': '-tinib', 'usan_year': None, 'withdrawn_class': None, 'withdrawn_country': None, 'withdrawn_flag': False, 'withdrawn_reason': None, 'withdrawn_year': None}, {'atc_classifications': [], 'availability_type': -1, 'biotherapeutic': None, 'black_box_warning': 0, 'chebi_par_id': None, 'chirality': -1, 'cross_references': [], 'dosed_ingredient': False, 'first_approval': None, 'first_in_class': -1, 'helm_notation': None, 'indication_class': None, 'inorganic_flag': -1, 'max_phase': 0, 'molecule_chembl_id': 'CHEMBL2386595', 'molecule_hierarchy': {'molecule_chembl_id': 'CHEMBL2386595', 'parent_chembl_id': 'CHEMBL941'}, 'molecule_properties': {'alogp': '4.59', 'aromatic_rings': 4, 'cx_logd': '3.80', 'cx_logp': '4.38', 'cx_most_apka': '12.69', 'cx_most_bpka': '7.84', 'full_molformula': 'C29H31N7O', 'full_mwt': '496.63', 'hba': 7, 'hba_lipinski': 8, 'hbd': 2, 'hbd_lipinski': 2, 'heavy_atoms': 37, 'molecular_species': 'NEUTRAL', 'mw_freebase': '493.62', 'mw_monoisotopic': '493.2590', 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '86.28', 'qed_weighted': '0.39', 'ro3_pass': 'N', 'rtb': 7}, 'molecule_structures': {'canonical_smiles': '[2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1', 'molfile': '\\n RDKit 2D\\n\\n 40 44 0 0 0 0 0 0 0 0999 V2000\\n 19.2556 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.9695 -2.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.1096 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.5416 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.5374 -2.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.1096 -4.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.6834 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.6834 -7.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.8277 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.1197 -6.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.2430 -1.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.8277 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.8277 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 21.3973 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.2556 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 16.3873 -6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.8253 -2.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.9695 -7.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.5374 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 17.8234 -7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.2556 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 21.3973 -7.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.6834 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 21.3973 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.1113 -7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 20.6793 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.9570 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.2556 -7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.5416 -4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 18.5374 -7.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.2514 -6.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.1113 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.8336 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 21.3973 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.8253 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 19.9695 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.1113 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 23.5500 -6.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 22.8326 -4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 23.5476 -5.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\\n 2 1 2 0\\n 3 6 1 0\\n 4 5 1 0\\n 5 1 1 0\\n 6 13 1 0\\n 7 2 1 0\\n 8 18 1 0\\n 9 4 1 0\\n 10 24 1 0\\n 11 1 1 0\\n 12 3 1 0\\n 13 9 2 0\\n 14 7 1 0\\n 15 4 2 0\\n 16 3 2 0\\n 17 32 2 0\\n 18 28 1 0\\n 19 12 1 0\\n 20 12 2 0\\n 21 15 1 0\\n 22 8 1 0\\n 23 8 1 0\\n 24 23 1 0\\n 25 22 1 0\\n 26 27 1 0\\n 27 11 2 0\\n 28 30 2 0\\n 29 21 2 0\\n 30 20 1 0\\n 31 19 2 0\\n 32 14 1 0\\n 33 10 1 0\\n 34 14 2 0\\n 35 37 2 0\\n 36 15 1 0\\n 37 34 1 0\\n 7 26 2 0\\n 13 29 1 0\\n 17 35 1 0\\n 31 28 1 0\\n 25 10 1 0\\n 33 38 1 0\\n 33 39 1 0\\n 33 40 1 0\\nM ISO 3 38 2 39 2 40 2\\nM END\\n\\n> <chembl_id>\\nCHEMBL2386595\\n\\n> <chembl_pref_name>\\nNone\\n\\n', 'standard_inchi': 'InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i2D3', 'standard_inchi_key': 'KTUFNOKKBVMGRW-BMSJAHLVSA-N'}, 'molecule_synonyms': [], 'molecule_type': 'Small molecule', 'natural_product': -1, 'oral': False, 'parenteral': False, 'polymer_flag': False, 'pref_name': None, 'prodrug': -1, 'score': 9.0, 'structure_type': 'MOL', 'therapeutic_flag': False, 'topical': False, 'usan_stem': None, 'usan_stem_definition': None, 'usan_substem': None, 'usan_year': None, 'withdrawn_class': None, 'withdrawn_country': None, 'withdrawn_flag': False, 'withdrawn_reason': None, 'withdrawn_year': None}]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"8QBw2QJI8iAC"},"source":["# print compounds.drug_mechnisms('CHEMBL1642')"],"execution_count":null,"outputs":[]}]}