zanubrutinib [Ligand Id: 9861] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL3936761 (Bgb-3111, BGB-3111, Brukinsa, Zanubrutinib) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| epidermal growth factor receptor/Epidermal growth factor receptor erbB1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL203] [GtoPdb: 1797] [UniProtKB: P00533] | ||||||||
| ChEMBL | Binding affinity to EGFR (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 5.36 | pKd | 4400 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Selectivity interaction (p-EGFR HTRF assay) EUB0000646a EGFR | B | 6.22 | pIC50 | 606 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA | B | 7.42 | pIC50 | 38.3 | nM | IC50 | J Med Chem (2022) 65: 2694-2709 [PMID:35099969] |
| ChEMBL | Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 7.67 | pIC50 | 21.2 | nM | IC50 | J Med Chem (2021) 64: 16242-16270 [PMID:34672559] |
| ChEMBL | Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 8.22 | pIC50 | 6 | nM | IC50 | Eur J Med Chem (2021) 225: 113724-113724 [PMID:34391034] |
| ChEMBL | Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay | B | 8.59 | pIC50 | 2.6 | nM | IC50 | J Med Chem (2023) 66: 4025-4044 [PMID:36912866] |
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a EGFR | B | 8.59 | pIC50 | 2.6 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of EGFR (unknown origin) | B | 8.62 | pIC50 | 2.4 | nM | IC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| ChEMBL | Inhibition of EGFR phosphorylation in human A-431 cells | B | 6.41 | pEC50 | 390 | nM | EC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| Platelet glycoprotein VI (GPVI) in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3308912] [UniProtKB: Q9HCN6] | ||||||||
| ChEMBL | Inhibition of GP6 in human whole blood assessed as protein-mediated platelet aggregation preincubated for 15 mins followed by collagen stimulation and measured for 10 mins by multiple electrode aggregometry | B | 6.29 | pIC50 | 510 | nM | IC50 | J Med Chem (2020) 63: 12213-12242 [PMID:32463237] |
| erb-b2 receptor tyrosine kinase 2/Receptor protein-tyrosine kinase erbB-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1824] [GtoPdb: 2019] [UniProtKB: P04626] | ||||||||
| ChEMBL | Binding affinity to ERBB2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 7.12 | pKd | 76 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ERBB2 | B | 6.28 | pIC50 | 530 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| erb-b2 receptor tyrosine kinase 4/Receptor protein-tyrosine kinase erbB-4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3009] [GtoPdb: 1799] [UniProtKB: Q15303] | ||||||||
| ChEMBL | Binding affinity to ERBB4 (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 7.21 | pKd | 61 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a ERBB4 | F | 6.44 | pIC50 | 360 | nM | IC50 | Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ERBB4 | B | 8.8 | pIC50 | 1.58 | nM | IC50 | Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3 |
| BLK proto-oncogene, Src family tyrosine kinase/Tyrosine-protein kinase BLK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2250] [GtoPdb: 1940] [UniProtKB: P51451] | ||||||||
| ChEMBL | Binding affinity to BLK (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 5.26 | pKd | 5500 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BLK | F | 6.44 | pIC50 | 360 | nM | IC50 | Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BLK | B | 8.95 | pIC50 | 1.13 | nM | IC50 | Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3 |
| BMX non-receptor tyrosine kinase/Tyrosine-protein kinase BMX in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3834] [GtoPdb: 1942] [UniProtKB: P51813] | ||||||||
| ChEMBL | Binding affinity to BMX (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 5.8 | pKd | 1600 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BMX | F | 6.44 | pIC50 | 360 | nM | IC50 | Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 7.94 | pIC50 | 11.5 | nM | IC50 | Eur J Med Chem (2021) 225: 113724-113724 [PMID:34391034] |
| ChEMBL | Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 8.27 | pIC50 | 5.4 | nM | IC50 | J Med Chem (2021) 64: 16242-16270 [PMID:34672559] |
| ChEMBL | Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BMX | B | 9.21 | pIC50 | 0.62 | nM | IC50 | Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3 |
| protein tyrosine kinase 6/Tyrosine-protein kinase BRK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4601] [GtoPdb: 2182] [UniProtKB: Q13882] | ||||||||
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a PTK6 | B | 7.48 | pIC50 | 33 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| Bruton tyrosine kinase/Tyrosine-protein kinase BTK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5251] [GtoPdb: 1948] [UniProtKB: Q06187] | ||||||||
| ChEMBL | Binding affinity to BTK (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 8.34 | pKd | 4.6 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a BTK | F | 6.44 | pIC50 | 360 | nM | IC50 | Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA | B | 8.46 | pIC50 | 3.5 | nM | IC50 | J Med Chem (2022) 65: 2694-2709 [PMID:35099969] |
| ChEMBL | Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 8.66 | pIC50 | 2.2 | nM | IC50 | Eur J Med Chem (2021) 225: 113724-113724 [PMID:34391034] |
| ChEMBL | Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 8.66 | pIC50 | 2.2 | nM | IC50 | J Med Chem (2021) 64: 16242-16270 [PMID:34672559] |
| ChEMBL | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed herein were tested for inhibition of Btk kinase activity in an assay based on time-resolved fluorescence resonance energy transfer methodology. Recombinant Btk was pre-incubated with the compounds disclosed herein at room temperature for 1 hour in an assay buffer containing 50 mM Tris pH7.4, 10 mM MgCl2, 2 mM MnCl2, 0.1 mM EDTA, 1 mM DT, 20 nM SEB, 0.1% BSA, 0.005% tween-20. The reactions were initiated by the addition of ATP (at the concentration of ATP Km) and peptide substrate (Biotin-AVLESEEELYSSARQ-NH2). After incubating at room temperature for 1 h, an equal volume of stop solution containing 50 mM HEPES pH7.0, 800 mM KF, 20 mM EDTA, 0.1% BSA, Eu cryptate-conjugated p-Tyr66 antibody and streptavidin-labeled XL665 was added to stop the reaction. Plates were further incubated at room temperature for 1 hour, and then the TR-FRET signals (ex337 nm, em 620 nm/665 nm) were read on BMG PHERAstar FS instrument. The residual enzyme activity in presence of increasing concentrations of compounds was calculated based on the ratio of fluorescence at 615 nm to that at 665 nm. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. | B | 8.7 | pIC50 | 2 | nM | IC50 | US-9447106-B2. Substituted pyrazolo[1,5-a]pyrimidines as bruton's tyrosine kinase modulators (2016) |
| GtoPdb | Inhibition of the enzymatic activity of recombinant human BTK in a TR-FRET assay. | - | 8.7 | pIC50 | 2 | nM | IC50 | US9447106B2. Substituted pyrazolo[1,5-a]pyrimidines as bruton's tyrosine kinase modulators. (2016) |
| ChEMBL | Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis | B | 8.74 | pIC50 | 1.8 | nM | IC50 | J Med Chem (2023) 66: 4025-4044 [PMID:36912866] |
| ChEMBL | Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate or Na3VO4 stimulation for 20 mins by HTRF assay | B | 8.74 | pIC50 | 1.8 | nM | IC50 | J Med Chem (2019) 62: 7923-7940 [PMID:31381333] |
| ChEMBL | Inhibition of BTK (unknown origin) | B | 8.74 | pIC50 | 1.8 | nM | IC50 | RSC Med Chem (2022) 13: 1300-1321 [PMID:36439976] |
| ChEMBL | Affinity On-target Cellular interaction (HTRF-based assay (Cisbio; phosphorylation of BTK on Y223)) EUB0000646a BTK | B | 8.74 | pIC50 | 1.8 | nM | IC50 | Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of human BTK using poly[Glu:Tyr] (4:1) as substrate preincubated for 60 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method | B | 9.04 | pIC50 | 0.92 | nM | IC50 | J Med Chem (2019) 62: 7923-7940 [PMID:31381333] |
| ChEMBL | Inhibition of BTK (unknown origin) | B | 9.3 | pIC50 | 0.5 | nM | IC50 | RSC Med Chem (2022) 13: 1460-1475 [PMID:36561076] |
| ChEMBL | Inhibition of BTK (unknown origin) | B | 9.3 | pIC50 | 0.5 | nM | IC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| ChEMBL | Inhibition of BTK (unknown origin) | B | 9.52 | pIC50 | 0.3 | nM | IC50 | J Med Chem (2022) 65: 893-921 [PMID:33539089] |
| ChEMBL | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured after 1 hr by TR-FRET assay | B | 9.52 | pIC50 | 0.3 | nM | IC50 | J Med Chem (2019) 62: 7923-7940 [PMID:31381333] |
| ChEMBL | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay | B | 9.52 | pIC50 | 0.3 | nM | IC50 | J Med Chem (2023) 66: 4025-4044 [PMID:36912866] |
| ChEMBL | Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a BTK | B | 9.52 | pIC50 | 0.3 | nM | IC50 | Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of BTK in human whole blood | B | 8.62 | pEC50 | 2.4 | nM | EC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| FGR proto-oncogene, Src family tyrosine kinase/Tyrosine-protein kinase FGR in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4454] [GtoPdb: 2024] [UniProtKB: P09769] | ||||||||
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a FGR | B | 6.81 | pIC50 | 155 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| fyn related Src family tyrosine kinase/Tyrosine-protein kinase FRK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4223] [GtoPdb: 2025] [UniProtKB: P42685] | ||||||||
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a FRK | B | 6.42 | pIC50 | 379 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| IL2 inducible T cell kinase/Tyrosine-protein kinase ITK/TSK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2959] [GtoPdb: 2046] [UniProtKB: Q08881] | ||||||||
| ChEMBL | Binding affinity to ITK (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 4.52 | pKd | 30000 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Selectivity interaction ( p-PLCg1 assay) EUB0000646a ITK | B | 5.46 | pIC50 | 3477 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 6.69 | pIC50 | 202.9 | nM | IC50 | Eur J Med Chem (2021) 225: 113724-113724 [PMID:34391034] |
| ChEMBL | Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA | B | 7.18 | pIC50 | 65.9 | nM | IC50 | J Med Chem (2021) 64: 16242-16270 [PMID:34672559] |
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a ITK | B | 7.25 | pIC50 | 56 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of ITK (unknown origin) | B | 7.3 | pIC50 | 50 | nM | IC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| Janus kinase 3/Tyrosine-protein kinase JAK3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2148] [GtoPdb: 2049] [UniProtKB: P52333] | ||||||||
| ChEMBL | Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 4.52 | pKd | 30000 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a JAK3 | B | 6.24 | pIC50 | 580 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| LCK proto-oncogene, Src family tyrosine kinase/Tyrosine-protein kinase LCK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL258] [GtoPdb: 2053] [UniProtKB: P06239] | ||||||||
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a LCK | B | 6.73 | pIC50 | 187 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| tec protein tyrosine kinase/Tyrosine-protein kinase TEC in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4246] [GtoPdb: 2238] [UniProtKB: P42680] | ||||||||
| ChEMBL | Binding affinity to TEC (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 7.74 | pKd | 18 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Selectivity interaction (p-TEC MSD assay) EUB0000646a TEC | B | 6.69 | pIC50 | 204.7 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of TEC (unknown origin) | B | 7.36 | pIC50 | 44 | nM | IC50 | J Med Chem (2022) 65: 5886-5901 [PMID:35439421] |
| ChEMBL | Selectivity interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a TEC | B | 8.7 | pIC50 | 2 | nM | IC50 | Selectivity Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay | B | 8.77 | pIC50 | 1.7 | nM | IC50 | J Med Chem (2023) 66: 4025-4044 [PMID:36912866] |
| TXK tyrosine kinase/Tyrosine-protein kinase TXK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4367] [GtoPdb: 2268] [UniProtKB: P42681] | ||||||||
| ChEMBL | Binding affinity to TXK (unknown origin) assessed as dissociation constant by KINOMEscan analysis | B | 6.01 | pKd | 980 | nM | Kd | Bioorg Med Chem Lett (2022) 60: 128549-128549 [PMID:35041943] |
| ChEMBL | Affinity Phenotypic Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (Promega; growth inhibitory activity in Rec-1 cells)) EUB0000646a TXK | F | 6.44 | pIC50 | 360 | nM | IC50 | Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3 |
| ChEMBL | Affinity Biochemical interaction (33P-ATP and filter-binding assay (Reaction Biology)) EUB0000646a TXK | B | 8.53 | pIC50 | 2.95 | nM | IC50 | Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3 |
ChEMBL data shown on this page come from version 34:
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]
