Assay Detail
Binding
CHEMBL3885789
Review assay metadata, readout intent, target linkage, and publication context from the same page.
The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore.
29
Total Activities
10
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 | 10 | - | - |
| k_off | 10 | - | - |
| Kd | 9 | 7.90 | 9.28 |
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 |
| immobilization_buffer_composition | immobilization_buffer_composition | - | — | PBS, 0.05% EDTA, 5% DMSO, 0.1% n-dodecyl-beta-D-maltoside |
| immobilization_chip_used | immobilization_chip_used | - | — | NTA |
| immobilization_contact_time | immobilization_contact_time | 600.0 | s | — |
| immobilization_flow_rate | immobilization_flow_rate | 5.0 | uL/min | — |
| immobilization_method | immobilization_method | - | — | 6xHIS/NTA coupling |
| immobilization_ph | immobilization_ph | 7.4 | — | — |
| immobilization_temperature | immobilization_temperature | 10.0 | degree C | — |
| instrument | instrument | - | — | Biacore T200 |
| protein_modification | protein_modification | - | — | A2A-StaR construct. Thermostabilised receptor, deltaC316, mutations A57L, T91A, Y205A, L236A, L240A, T277A, N159A and C309S, C-ter tag 3A-10H |
| protein_molecular_weight | protein_molecular_weight | 36.65 | kDa | — |
| protein_mutation_type | protein_mutation_type | - | — | mutated protein |
| reference1_fraction_active | reference1_fraction_active | 75.0 | % | — |
| reference1_molecular_weight | reference1_molecular_weight | 464.0 | g/mol | — |
| reference1_name | reference1_name | - | — | XAC |
| reference1_ru_max | reference1_ru_max | 20.0 | RU | — |
| regeneration_comment | regeneration_comment | - | — | No forced regeneration employed |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL2024114 | — | — | 3 | 9.28 |
| CHEMBL1316674 | — | — | 3 | 9.19 |
| CHEMBL183 | 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX] | — | 3 | 8.57 |
| CHEMBL3966780 | — | — | 3 | 8.03 |
| CHEMBL52333 | ROLOFYLLINE | 3.0 | 3 | 7.94 |
| CHEMBL273094 | XANTHINE AMINE CONGENER | — | 3 | 7.83 |
| CHEMBL16687 | CGS-15943 | — | 3 | 7.12 |
| CHEMBL113142 | ZM-241385 | — | 3 | 6.61 |
| CHEMBL124345 | — | — | 3 | 6.51 |
| CHEMBL273807 | — | — | 2 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL2024114 | — | Kd | = | 0.5312 | nM | 9.28 |
| CHEMBL1316674 | — | Kd | = | 0.641 | nM | 9.19 |
| CHEMBL183 | 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX] | Kd | = | 2.704 | nM | 8.57 |
| CHEMBL3966780 | — | Kd | = | 9.402 | nM | 8.03 |
| CHEMBL52333 | ROLOFYLLINE | Kd | = | 11.38 | nM | 7.94 |
| CHEMBL273094 | XANTHINE AMINE CONGENER | Kd | = | 14.68 | nM | 7.83 |
| CHEMBL16687 | CGS-15943 | Kd | = | 75.38 | nM | 7.12 |
| CHEMBL113142 | ZM-241385 | Kd | = | 245.4 | nM | 6.61 |
| CHEMBL124345 | — | Kd | = | 305.95 | nM | 6.51 |
| CHEMBL273094 | XANTHINE AMINE CONGENER | kon | = | 708750.0 | Ms-1 | - |
| CHEMBL3966780 | — | k_off | = | 0.001419 | s-1 | - |
| CHEMBL113142 | ZM-241385 | k_off | = | 0.08413 | s-1 | - |
| CHEMBL1316674 | — | k_off | = | 0.0001096 | s-1 | - |
| CHEMBL273807 | — | kon | = | 136500.0 | Ms-1 | - |
| CHEMBL124345 | — | kon | = | 1379750.0 | Ms-1 | - |
| CHEMBL2024114 | — | kon | = | 208200.0 | Ms-1 | - |
| CHEMBL16687 | CGS-15943 | kon | = | 208100.0 | Ms-1 | - |
| CHEMBL52333 | ROLOFYLLINE | kon | = | 36150.0 | Ms-1 | - |
| CHEMBL183 | 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX] | kon | = | 345900.0 | Ms-1 | - |
| CHEMBL273094 | XANTHINE AMINE CONGENER | k_off | = | 0.01369 | s-1 | - |
| CHEMBL113142 | ZM-241385 | kon | = | 342800.0 | Ms-1 | - |
| CHEMBL183 | 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX] | k_off | = | 0.0009352 | s-1 | - |
| CHEMBL16687 | CGS-15943 | k_off | = | 0.01569 | s-1 | - |
| CHEMBL124345 | — | k_off | = | 0.5087 | s-1 | - |
| CHEMBL3966780 | — | kon | = | 150900.0 | Ms-1 | - |
| CHEMBL1316674 | — | kon | = | 171000.0 | Ms-1 | - |
| CHEMBL273807 | — | k_off | = | 0.003472 | s-1 | - |
| CHEMBL2024114 | — | k_off | = | 0.0001106 | s-1 | - |
| CHEMBL52333 | ROLOFYLLINE | k_off | = | 0.0004114 | s-1 | - |