VE-821 [Ligand Id: 8042] activity data from GtoPdb and ChEMBL
Click here for a description of the charts and data table
Please tell us if you are using this feature and what you think!
| ChEMBL ligand: CHEMBL1766779 |
|---|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
There should be some charts here, you may need to enable JavaScript!
|
| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| carbonic anhydrase 1/Carbonic anhydrase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL261] [GtoPdb: 2597] [UniProtKB: P00915] | ||||||||
| ChEMBL | Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay | B | 4.3 | pKi | >50000 | nM | Ki | Eur J Med Chem (2017) 127: 691-702 [PMID:27823879] |
| carbonic anhydrase 12/Carbonic anhydrase 12 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3242] [GtoPdb: 2747] [UniProtKB: O43570] | ||||||||
| ChEMBL | Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay | B | 4.3 | pKi | >50000 | nM | Ki | Eur J Med Chem (2017) 127: 691-702 [PMID:27823879] |
| carbonic anhydrase 2/Carbonic anhydrase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL205] [GtoPdb: 3092] [UniProtKB: P00918] | ||||||||
| ChEMBL | Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay | B | 4.3 | pKi | >50000 | nM | Ki | Eur J Med Chem (2017) 127: 691-702 [PMID:27823879] |
| carbonic anhydrase 9/Carbonic anhydrase 9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3594] [GtoPdb: 3055] [UniProtKB: Q16790] | ||||||||
| ChEMBL | Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay | B | 4.3 | pKi | >50000 | nM | Ki | Eur J Med Chem (2017) 127: 691-702 [PMID:27823879] |
| protein kinase, DNA-activated, catalytic subunit/DNA-dependent protein kinase catalytic subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3142] [GtoPdb: 2800] [UniProtKB: P78527] | ||||||||
| ChEMBL | Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay | B | 5.36 | pIC50 | 4400 | nM | IC50 | J Med Chem (2011) 54: 2320-2330 [PMID:21413798] |
| ChEMBL | Inhibition of DNA-PK | B | 7.59 | pIC50 | 26 | nM | IC50 | Bioorg Med Chem Lett (2012) 22: 5352-5359 [PMID:22835870] |
| ATM serine/threonine kinase/Serine-protein kinase ATM in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3797] [GtoPdb: 1934] [UniProtKB: Q13315] | ||||||||
| ChEMBL | Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate incorporation assay | B | 5.1 | pIC50 | >8000 | nM | IC50 | J Med Chem (2011) 54: 2320-2330 [PMID:21413798] |
| ATR checkpoint kinase/Serine/threonine-protein kinase ATR in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5024] [GtoPdb: 1935] [UniProtKB: Q13535] | ||||||||
| ChEMBL | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac). | B | 7.26 | pKi | 55 | nM | Ki | US-10479784-B2. Substituted pyrazin-2-amines as inhibitors of ATR kinase (2019) |
| ChEMBL | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM). | B | 7.26 | pKi | 55 | nM | Ki | US-10961232-B2. Substituted pyrazines as ATR kinase inhibitors (2021) |
| GtoPdb | - | - | 7.89 | pKi | 13 | nM | Ki | Nat Chem Biol (2011) 7: 428-30 [PMID:21490603] |
| ChEMBL | Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay | B | 7.59 | pIC50 | 26 | nM | IC50 | J Med Chem (2011) 54: 2320-2330 [PMID:21413798] |
ChEMBL data shown on this page come from version 36:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
