diff --git "a/examples/Cheminformatics/chembl_api_uses.lynxkite.json" "b/examples/Cheminformatics/chembl_api_uses.lynxkite.json" new file mode 100644--- /dev/null +++ "b/examples/Cheminformatics/chembl_api_uses.lynxkite.json" @@ -0,0 +1,5758 @@ +{ + "edges": [ + { + "id": "chembl sim search 1 output chembl structure 1 df", + "source": "chembl sim search 1", + "sourceHandle": "output", + "target": "chembl structure 1", + "targetHandle": "df" + }, + { + "id": "chembl structure 1 output View tables 1 bundle", + "source": "chembl structure 1", + "sourceHandle": "output", + "target": "View tables 1", + "targetHandle": "bundle" + }, + { + "id": "get bioactivity from uniprot 1 output View tables 2 bundle", + "source": "get bioactivity from uniprot 1", + "sourceHandle": "output", + "target": "View tables 2", + "targetHandle": "bundle" + } + ], + "env": "LynxKite Graph Analytics", + "nodes": [ + { + "data": { + "__execution_delay": 0.0, + "collapsed": null, + "display": null, + "error": null, + "input_metadata": [], + "meta": { + "color": "orange", + "doc": [ + { + "kind": "text", + "value": "Run a ChEMBL similarity search and return the hits as a pandas DataFrame.\nIf the SMILES is invalid or an error occurs, prints a message and returns\nan empty DataFrame with the expected columns.\n\nParameters\n----------\nsmiles : str\n The SMILES string to search on.\ncutoff : int\n The minimum Tanimoto similarity (0\u2013100).\n\nReturns\n-------\npd.DataFrame\n Columns: 'molecule_chembl_id', 'similarity'" + } + ], + "inputs": [], + "name": "chembl sim search", + "outputs": [ + { + "name": "output", + "position": "right", + "type": { + "type": "None" + } + } + ], + "params": [ + { + "default": null, + "name": "smiles", + "type": { + "type": "" + } + }, + { + "default": 70, + "name": "cutoff", + "type": { + "type": "" + } + } + ], + "type": "basic" + }, + "params": { + "cutoff": "60", + "smiles": "CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 " + }, + "status": "done", + "title": "chembl sim search" + }, + "dragHandle": ".bg-primary", + "height": 304.0, + "id": "chembl sim search 1", + "position": { + "x": -166.0, + "y": 33.0 + }, + "type": "basic", + "width": 391.0 + }, + { + "data": { + "display": null, + "error": null, + "input_metadata": [ + {} + ], + "meta": { + "color": "orange", + "doc": [ + { + "kind": "text", + "value": "Given a DataFrame with a column of ChEMBL molecule IDs, append\ncanonical SMILES, standard InChI, and standard InChIKey.\n\nParameters\n----------\ndf : pd.DataFrame\n Input DataFrame; must contain `id_col`.\nid_col : str\n Name of the column in `df` that holds ChEMBL IDs (e.g. 'CHEMBL1234').\ntimeout : int\n How many seconds to wait for the API (not currently used by chembl client,\n but reserved for future enhancements or custom wrappers).\n\nReturns\n-------\npd.DataFrame\n A new DataFrame with three additional columns:\n - smiles\n - standard_inchi\n - standard_inchi_key" + } + ], + "inputs": [ + { + "name": "df", + "position": "left", + "type": { + "type": "" + } + } + ], + "name": "chembl structure", + "outputs": [ + { + "name": "output", + "position": "right", + "type": { + "type": "None" + } + } + ], + "params": [ + { + "default": "molecule_chembl_id", + "name": "id_col", + "type": { + "type": "" + } + }, + { + "default": 5, + "name": "timeout", + "type": { + "type": "" + } + } + ], + "type": "basic" + }, + "params": { + "id_col": "molecule_chembl_id", + "timeout": 5.0 + }, + "status": "done", + "title": "chembl structure" + }, + "dragHandle": ".bg-primary", + "height": 321.0, + "id": "chembl structure 1", + "position": { + "x": 339.5, + "y": 29.5 + }, + "type": "basic", + "width": 408.0 + }, + { + "data": { + "display": { + "dataframes": { + "df": { + "columns": [ + "molecule_chembl_id", + "similarity", + "smiles", + "standard_inchi", + "standard_inchi_key" + ], + "data": [ + [ + "CHEMBL3392029", + "100", + 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"None", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3557802, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "117000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "uM", + "UO_0000065", + "None", + "117.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 22915392, + "[]", + "CHEMBL4735267", + "Binding affinity to recombinant human PDL1 (Met1 to Arg238 residues) expressed in HEK293 cells by SPR analysis", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000219", + "cell-based format", + "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1", + "None", + "None", + "CHEMBL4732116", + "Eur J Med Chem", + 2021, + "{'bei': '9.91', 'le': '0.18', 'lle': '-0.97', 'sei': '6.81'}", + 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'=', 'standard_text_value': None, 'standard_type': 'TIME', 'standard_units': 'hr', 'standard_value': '0.25', 'text_value': None, 'type': 'Time', 'units': 'min', 'value': '15.0'}]", + "CHEMBL4775268", + "Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-protein interaction by HTRF binding assay", + "B", + "None", + "None", + "BAO_0000190", + "BAO_0000357", + "single protein format", + "Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1", + "None", + "None", + "CHEMBL4765466", + "J Med Chem", + 2020, + "{'bei': '14.42', 'le': '0.27', 'lle': '3.39', 'sei': '5.98'}", + "CHEMBL4785255", + "None", + "CHEMBL4785255", + "9.00", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3570673, + "=", + 1, + 1, + "=", + "None", + "IC50", + "nM", + "None", + "1.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "IC50", + "nM", + "UO_0000065", + "None", + "1.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 22991299, + "[{'comments': None, 'relation': '=', 'result_flag': 0, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'TIME', 'standard_units': 'hr', 'standard_value': '0.25', 'text_value': None, 'type': 'Time', 'units': 'min', 'value': '15.0'}]", + "CHEMBL4775268", + "Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-protein interaction by HTRF binding assay", + "B", + "None", + "None", + "BAO_0000190", + "BAO_0000357", + "single protein format", + "Cn1cnc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1", + "None", + "None", + "CHEMBL4765466", + "J Med Chem", + 2020, + "{'bei': '23.90', 'le': '0.47', 'lle': '7.00', 'sei': '15.40'}", + "CHEMBL4776700", + "None", + "CHEMBL4776700", + "9.00", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3570674, + "=", + 1, + 1, + "=", + "None", + "IC50", + "nM", + "None", + "1.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "IC50", + "nM", + "UO_0000065", + "None", + "1.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 22991300, + "[{'comments': None, 'relation': '=', 'result_flag': 0, 'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'TIME', 'standard_units': 'hr', 'standard_value': '0.25', 'text_value': None, 'type': 'Time', 'units': 'min', 'value': '15.0'}]", + "CHEMBL4775269", + "Binding affinity to PDL1 (unknown origin) assessed as reduction in PDL1/PD1 protein-protein interaction preincubated for 15 mins followed by PD1 addition and measured 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'standard_relation': '=', 'standard_text_value': None, 'standard_type': 'TIME', 'standard_units': 'hr', 'standard_value': '0.25', 'text_value': None, 'type': 'Time', 'units': 'min', 'value': '15.0'}]", + "CHEMBL4775269", + "Binding affinity to PDL1 (unknown origin) assessed as reduction in PDL1/PD1 protein-protein interaction preincubated for 15 mins followed by PD1 addition and measured after 15 mins by HTRF binding assay", + "B", + "None", + "None", + "BAO_0000190", + "BAO_0000357", + "single protein format", + "COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O", + "None", + "None", + "CHEMBL4765466", + "J Med Chem", + 2020, + "{'bei': '18.46', 'le': '0.34', 'lle': '3.87', 'sei': '10.69'}", + "CHEMBL4089730", + "None", + "CHEMBL4089730", + "7.75", + 1, + "http://www.openphacts.org/units/Nanomolar", + 3570671, + "=", + 1, + 1, + "=", + "None", + "IC50", + "nM", + "None", + "18.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + 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"1.03" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24661943, + "[]", + "CHEMBL5096763", + "Binding affinity to human recombinant PD-L1 by surface plasmon resonance assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "None", + "None", + "CHEMBL5096155", + "Eur J Med Chem", + 2021, + "{'bei': '4.04', 'le': None, 'lle': None, 'sei': None}", + "CHEMBL4514311", + "None", + "CHEMBL4514311", + "6.29", + 1, + "http://www.openphacts.org/units/Nanomolar", + 3842497, + "=", + 1, + 1, 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"C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O", + "Potential transcription error", + "Values appear to be an order of magnitude different from previously reported, so units may be incorrect", + "CHEMBL5096155", + "Eur J Med Chem", + 2021, + "None", + "CHEMBL4530490", + "None", + "CHEMBL4530490", + "None", + 1, + "http://www.openphacts.org/units/Nanomolar", + 3842498, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "94.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "94.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24661945, + "[]", + "CHEMBL5096763", + "Binding affinity to human recombinant PD-L1 by surface plasmon resonance assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O", + "None", + "None", + "CHEMBL5096155", + "Eur J Med Chem", + 2021, + "{'bei': '3.16', 'le': None, 'lle': None, 'sei': None}", + "CHEMBL4583803", + "None", + "CHEMBL4583803", + "5.86", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3842499, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "1380.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "uM", + "UO_0000065", + "None", + "1.38" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24661949, + "[]", + "CHEMBL5096766", + "Inhibition of PD-L1 (unknown origin)", + "B", + "None", + "None", + "BAO_0000190", + "BAO_0000357", + "single protein format", + "CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O", + "None", + "None", + "CHEMBL5096155", + "Eur J Med Chem", + 2021, + "{'bei': '19.74', 'le': '0.41', 'lle': '9.85', 'sei': '3.48'}", + "CHEMBL5197008", + "None", + "CHEMBL5197008", + "7.43", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3842504, + "=", + 1, + 1, + "=", + "None", + "IC50", + "nM", + "None", + "37.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "IC50", + "nM", + "UO_0000065", + "None", + "37.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917327, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2ccccc2)=NN1c1ccccn1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '27.04', 'le': '0.49', 'lle': '4.19', 'sei': '14.08'}", + "CHEMBL5186432", + "None", + "CHEMBL5186432", + "6.42", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894528, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "385.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "385.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917328, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "COc1ccccc1C1=NN(c2ccccn2)C(=O)C1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '28.58', 'le': '0.52', 'lle': '5.41', 'sei': '13.94'}", + "CHEMBL5176505", + "None", + "CHEMBL5176505", + "7.64", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894529, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "23.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "23.0" + ], + [ + "None", + "None", + 24917329, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2ccccc2Cl)=NN1c1ccccn1", + "Outside typical range", + "Values for this activity type are unusually large/small, so may not be accurate", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "None", + "CHEMBL5177461", + "None", + "CHEMBL5177461", + "None", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894527, + ">", + 1, + 1, + ">", + "None", + "Kd", + "nM", + "None", + "500000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "500000.0" + ], + [ + "None", + "None", + 24917330, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "Cc1ccccc1C1=NN(c2ccccn2)C(=O)C1", + "Outside typical range", + "Values for this activity type are unusually large/small, so may not be accurate", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "None", + "CHEMBL5176662", + "None", + "CHEMBL5176662", + "None", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894526, + ">", + 1, + 1, + ">", + "None", + "Kd", + "nM", + "None", + "500000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "500000.0" + ], + [ + "None", + "None", + 24917331, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 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"http://www.openphacts.org/units/Nanomolar", + 3894523, + ">", + 1, + 1, + ">", + "None", + "Kd", + "nM", + "None", + "500000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "500000.0" + ], + [ + "None", + "None", + 24917334, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "Cc1cccc(C2=NN(c3ccccn3)C(=O)C2)c1", + "Outside typical range", + "Values for this activity type are unusually large/small, so may not be accurate", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "None", + "CHEMBL5196389", + "None", + "CHEMBL5196389", + "None", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894522, + ">", + 1, + 1, + ">", + "None", + "Kd", + "nM", + "None", + "500000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "500000.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917335, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2cccc(C(F)(F)F)c2)=NN1c1ccccn1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '19.40', 'le': '0.37', 'lle': '2.68', 'sei': '13.00'}", + "CHEMBL5207258", + "None", + "CHEMBL5207258", + "5.92", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894521, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "1200.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "1200.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917336, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '26.49', 'le': '0.48', 'lle': '4.85', 'sei': '12.92'}", + "CHEMBL5171729", + "None", + "CHEMBL5171729", + "7.08", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894520, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "83.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "83.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917337, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2ccc(C(F)(F)F)cc2)=NN1c1ccccn1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '22.30', 'le': '0.42', 'lle': '3.57', 'sei': '14.94'}", + "CHEMBL5177267", + "None", + "CHEMBL5177267", + "6.81", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894519, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "156.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "156.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917338, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccn1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '16.81', 'le': '0.33', 'lle': '1.69', 'sei': '10.03'}", + "CHEMBL5177805", + "None", + "CHEMBL5177805", + "4.57", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894518, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "27000.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "27000.0" + ], + [ + "{'action_type': 'INHIBITOR', 'description': 'Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway', 'parent_type': 'NEGATIVE MODULATOR'}", + "None", + 24917339, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "Cc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "{'bei': '23.73', 'le': '0.43', 'lle': '3.43', 'sei': '13.09'}", + "CHEMBL5185402", + "None", + "CHEMBL5185402", + "5.96", + 0, + "http://www.openphacts.org/units/Nanomolar", + 3894517, + "=", + 1, + 1, + "=", + "None", + "Kd", + "nM", + "None", + "1090.0", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "nM", + "UO_0000065", + "None", + "1090.0" + ], + [ + "None", + "NA", + 24917340, + "[]", + "CHEMBL5165090", + "Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay", + "B", + "None", + "None", + "BAO_0000034", + "BAO_0000357", + "single protein format", + "O=C1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccn1", + "None", + "None", + "CHEMBL5154872", + "Eur J Med Chem", + 2022, + "None", + "CHEMBL5176712", + "None", + "CHEMBL5176712", + "None", + 0, + "None", + 3894516, + "None", + 1, + 0, + "None", + "None", + "Kd", + "None", + "None", + "None", + "CHEMBL3580522", + "Homo sapiens", + "Programmed cell death 1 ligand 1", + "9606", + "None", + "None", + "Kd", + "None", + "None", + "None", + "None" + ], + [ + "None", + "NA", + 24917341, + "[]", + 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