Commit 798aa3b8 authored by Hervé  MENAGER's avatar Hervé MENAGER
Browse files

add E2E yaml test data for issue #208

parent 15a197bb
Pipeline #28700 passed with stages
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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
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