Assay Detail
Binding
CHEMBL3065755
Review assay metadata, readout intent, target linkage, and publication context from the same page.
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
23
Total Activities
21
Compounds Tested
2
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | Binding |
| Organism | Aquifex aeolicus |
| Confidence | 8 — Homologous single protein target |
| Curated By | Autocuration |
Target
4-hydroxy-3-methylbut-2-enyl diphosphate reductase (CHEMBL2242741) ↗| Type | SINGLE PROTEIN |
| Organism | Aquifex aeolicus (strain VF5) |
Publication
Inhibition of the Fe(4)S(4)-cluster-containing protein IspH (LytB): electron paramagnetic resonance, metallacycles, and mechanisms.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 21 | 4.90 | 6.35 |
| Ki | 2 | 6.57 | 7.22 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL2251810 | BUT-3-YNYL DIPHOSPHATE | — | 2 | 7.22 |
| CHEMBL2251821 | PYRIDIN-3-YL-ETHYL-DIPHOSPHATE | — | 2 | 5.92 |
| CHEMBL2251811 | PENT-4-YNYL DIPHOSPHATE | — | 1 | 5.19 |
| CHEMBL2251809 | PROP-2-YNYL DIPHOSPHATE | — | 1 | 5.17 |
| CHEMBL2251812 | 4-HYDROXYBUT-2-YNYL DIPHOSPHATE | — | 1 | 4.58 |
| CHEMBL2251817 | — | — | 1 | 4.42 |
| CHEMBL2251814 | 2-CYANOETHYL DIPHOSPHATE | — | 1 | 4.28 |
| CHEMBL55557 | — | — | 1 | 4.17 |
| CHEMBL2251819 | (PYRIDIN-2-YL)-METHYL-DIPHOSPHATE | — | 1 | - |
| CHEMBL2251818 | (PYRIDIN-4-YL)-METHYL-DIPHOSPHATE | — | 1 | - |
| CHEMBL2251816 | — | — | 1 | - |
| CHEMBL98110 | — | — | 1 | - |
| CHEMBL294192 | — | — | 1 | - |
| CHEMBL434024 | — | — | 1 | - |
| CHEMBL923 | RISEDRONIC ACID | 4.0 | 1 | - |
| CHEMBL99553 | — | — | 1 | - |
| CHEMBL193356 | — | — | 1 | - |
| CHEMBL2251815 | — | — | 1 | - |
| CHEMBL2251813 | CYANOMETHYL DIPHOSPHATE | — | 1 | - |
| CHEMBL2251820 | — | — | 1 | - |
| CHEMBL2251822 | PYRIDIN-3-YL-PROPYL-DIPHOSPHATE | — | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL2251810 | BUT-3-YNYL DIPHOSPHATE | Ki | = | 60.0 | nM | 7.22 |
| CHEMBL2251810 | BUT-3-YNYL DIPHOSPHATE | IC50 | = | 450.0 | nM | 6.35 |
| CHEMBL2251821 | PYRIDIN-3-YL-ETHYL-DIPHOSPHATE | Ki | = | 1200.0 | nM | 5.92 |
| CHEMBL2251811 | PENT-4-YNYL DIPHOSPHATE | IC50 | = | 6500.0 | nM | 5.19 |
| CHEMBL2251809 | PROP-2-YNYL DIPHOSPHATE | IC50 | = | 6700.0 | nM | 5.17 |
| CHEMBL2251821 | PYRIDIN-3-YL-ETHYL-DIPHOSPHATE | IC50 | = | 9100.0 | nM | 5.04 |
| CHEMBL2251812 | 4-HYDROXYBUT-2-YNYL DIPHOSPHATE | IC50 | = | 26000.0 | nM | 4.58 |
| CHEMBL2251817 | — | IC50 | = | 38000.0 | nM | 4.42 |
| CHEMBL2251814 | 2-CYANOETHYL DIPHOSPHATE | IC50 | = | 53000.0 | nM | 4.28 |
| CHEMBL55557 | — | IC50 | = | 67000.0 | nM | 4.17 |
| CHEMBL2251819 | (PYRIDIN-2-YL)-METHYL-DIPHOSPHATE | IC50 | = | 1200000.0 | nM | - |
| CHEMBL2251818 | (PYRIDIN-4-YL)-METHYL-DIPHOSPHATE | IC50 | = | 149000.0 | nM | - |
| CHEMBL2251816 | — | IC50 | > | 1000000.0 | nM | - |
| CHEMBL98110 | — | IC50 | > | 1000000.0 | nM | - |
| CHEMBL294192 | — | IC50 | > | 1000000.0 | nM | - |
| CHEMBL434024 | — | IC50 | = | 485000.0 | nM | - |
| CHEMBL2251820 | — | IC50 | = | 3700000.0 | nM | - |
| CHEMBL99553 | — | IC50 | > | 1000000.0 | nM | - |
| CHEMBL193356 | — | IC50 | = | 540000.0 | nM | - |
| CHEMBL2251815 | — | IC50 | > | 1000000.0 | nM | - |
| CHEMBL2251813 | CYANOMETHYL DIPHOSPHATE | IC50 | = | 245000.0 | nM | - |
| CHEMBL2251822 | PYRIDIN-3-YL-PROPYL-DIPHOSPHATE | IC50 | = | 463000.0 | nM | - |
| CHEMBL923 | RISEDRONIC ACID | IC50 | > | 1000000.0 | nM | - |