Assay Detail
Binding
CHEMBL3885764
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A2A protein embedded into nanodisc was immobilized via His-tag on NTA chip. Small molecule ligands were analyzed in multiple cycle kinetic mode. No regeneration was applied.
9
Total Activities
3
Compounds Tested
3
Activity Types
20
Assay Parameters
Assay Information
| Assay Type | Binding |
| Organism | Homo sapiens |
| Confidence | 9 — Direct single protein target |
| Curated By | Autocuration |
Publication
K4DD drug target binding kinetics data
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| kon | 3 | - | - |
| k_off | 3 | - | - |
| Kd | 3 | 8.74 | 9.63 |
Assay Parameters
| Parameter | Type | Value | Units | Text |
|---|---|---|---|---|
| assay_method | assay_method | - | — | SPR |
| data_collection_rate | data_collection_rate | 10.0 | Hz | — |
| expression_host | expression_host | - | — | Insect cells |
| fitting_model | fitting_model | - | — | 01:01 |
| fitting_parameter_mass_transfer | fitting_parameter_mass_transfer | - | — | global |
| fitting_parameter_offset | fitting_parameter_offset | - | — | local |
| fitting_parameter_rmax | fitting_parameter_rmax | - | — | global |
| immobilization_buffer_composition | immobilization_buffer_composition | - | — | 20 mM Tris, 350 mM NaCl, pH 7.8 |
| immobilization_chip_used | immobilization_chip_used | - | — | NTA |
| immobilization_contact_time | immobilization_contact_time | 3600.0 | s | — |
| immobilization_flow_rate | immobilization_flow_rate | 10.0 | uL/min | — |
| immobilization_method | immobilization_method | - | — | 6xHIS/NTA preconcentration plus amine coupling |
| immobilization_ph | immobilization_ph | 7.8 | — | — |
| immobilization_temperature | immobilization_temperature | 18.0 | degree C | — |
| instrument | instrument | - | — | Biacore 3000 |
| preparation_reference_surface | preparation_reference_surface | - | — | The NTA chips were preconditioned 350 mM EDTA (3 x 1 min) at pH 8.3. NiCl2 solution at 500 μM diluted in running buffer was then injected 3 min. By cross-linking of purified A2A with a dextran layer, flow cells were first activated 5 min with an injection of 0.2 M EDC/0.05 M NHS solution (flow rate of 10 μlmin-1). A2A-GFP-His10 with was applied on the chip for capturing (level of around 5000 RU). |
| protein_modification | protein_modification | - | — | A2A-GFP-His10 embedded in nanodiscs |
| protein_molecular_weight | protein_molecular_weight | 64.9 | kDa | — |
| protein_mutation_type | protein_mutation_type | - | — | mutated protein |
| reference1_fraction_active | reference1_fraction_active | 80.0 | % | — |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL113142 | ZM-241385 | — | 3 | 9.63 |
| CHEMBL17127 | SCH-58261 | — | 3 | 8.48 |
| CHEMBL3981401 | — | — | 3 | 8.12 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL113142 | ZM-241385 | Kd | = | 0.2363 | nM | 9.63 |
| CHEMBL17127 | SCH-58261 | Kd | = | 3.34 | nM | 8.48 |
| CHEMBL3981401 | — | Kd | = | 7.51 | nM | 8.12 |
| CHEMBL113142 | ZM-241385 | kon | = | 27200000.0 | Ms-1 | - |
| CHEMBL113142 | ZM-241385 | k_off | = | 0.006059 | s-1 | - |
| CHEMBL17127 | SCH-58261 | kon | = | 1136000.0 | Ms-1 | - |
| CHEMBL17127 | SCH-58261 | k_off | = | 0.003676 | s-1 | - |
| CHEMBL3981401 | — | k_off | = | 0.01995 | s-1 | - |
| CHEMBL3981401 | — | kon | = | 2813333.33 | Ms-1 | - |