diff --git a/ippisite/ippidb/tests/test_simple_heterodimer_208.yaml b/ippisite/ippidb/tests/test_simple_heterodimer_208.yaml new file mode 100644 index 0000000000000000000000000000000000000000..13859df89dc9adc196434a2d499cd82418d011a2 --- /dev/null +++ b/ippisite/ippidb/tests/test_simple_heterodimer_208.yaml @@ -0,0 +1,57 @@ +source: DO +id_source: '10.1021/jm300608w' +in_vitro: true +in_cellulo: true +xray: true +pdb_id: 1g5j +complexChoice: inhibited +complexType: Inhib_Hetero2merAB +complex: + - cc_nb: 1 + complex_type: Partner + domain_pfam_acc: null + ppc_copy_nb: 1 + ppp_copy_nb_per_p: '' + uniprot_id: Q92934 + - cc_nb: 1 + complex_type: Bound + domain_pfam_acc: null + ppc_copy_nb: 1 + ppp_copy_nb_per_p: 1 + uniprot_id: Q07817 +family_name: BCL-XL / Bad +diseases: +- ;cancer;MONDO:0004992; +compounds: + - common_name: + compound_name: compound 12 + ligand_id: 03B + molecule_smiles: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(CI)cc7 +activity_tests: + - test_type: BIOCH + test_name: Fluorescence Polarization + protein_bound_construct: U + test_modulation_type: I + nb_active_compounds: 1 + cell_line_name: '' + protein_complex: '1' + compound_activity_results: + - activity_mol: 6 + activity_type: pIC50 + activity_unit: 1e-9 + compound_name: 'compound 12' + modulation_type: I + - test_type: CELL + test_name: cell growth inhibition + protein_bound_construct: U + test_modulation_type: I + nb_active_compounds: 1 + cell_line_name: 'Human small-cell lung cancer' + protein_complex: '1' + compound_activity_results: + - activity_mol: 61 + activity_type: pIC50 + activity_unit: 1e-9 + compound_name: 'compound 12' + modulation_type: I + \ No newline at end of file