Found 380 hits for monomerid = 50357312 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Tyrosine-protein kinase SYK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| US Patent
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| US Patent
| n/a | n/a | 11.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
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| PDB US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
UniProtKB/SwissProt
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| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
Reactome pathway KEGG
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| US Patent
| n/a | n/a | 10.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacyclics LLC
US Patent
| Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition... |
US Patent US9278100 (2016)
BindingDB Entry DOI: 10.7270/Q20C4TMX |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University
Curated by ChEMBL
| Assay Description Inhibition of Btk in human Ramos cells assessed as inhibition of PLC-gamma2 phosphorylation at Tyr1217 after 1 hr by Western blot analysis |
J Med Chem 57: 5112-28 (2014)
Article DOI: 10.1021/jm4017762 BindingDB Entry DOI: 10.7270/Q2NK3GKX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | >7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University
Curated by ChEMBL
| Assay Description Inhibition of Btk phosphorylation at Tyr551 in human Ramos cells after 1 hr by Western blot analysis |
J Med Chem 57: 5112-28 (2014)
Article DOI: 10.1021/jm4017762 BindingDB Entry DOI: 10.7270/Q2NK3GKX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) |
Bioorg Med Chem 23: 6059-68 (2015)
Article DOI: 10.1016/j.bmc.2015.05.043 BindingDB Entry DOI: 10.7270/Q2445P7J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay |
Bioorg Med Chem 23: 6059-68 (2015)
Article DOI: 10.1016/j.bmc.2015.05.043 BindingDB Entry DOI: 10.7270/Q2445P7J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Xi'an Jiaotong University
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) after 1 hr by TR-FRET assay |
Bioorg Med Chem 23: 6250-7 (2015)
Article DOI: 10.1016/j.bmc.2015.08.039 BindingDB Entry DOI: 10.7270/Q2ZS2Z9M |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for ... |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014 BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Irreversible inhibition of recombinant BTK (unknown origin) incubated for 1 hr by FRET assay |
Bioorg Med Chem Lett 26: 3052-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.05.014 BindingDB Entry DOI: 10.7270/Q2VT1V1T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay |
Bioorg Med Chem Lett 21: 6258-63 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.008 BindingDB Entry DOI: 10.7270/Q21836XD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase Lyn
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay |
Bioorg Med Chem Lett 21: 6258-63 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.008 BindingDB Entry DOI: 10.7270/Q21836XD |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
KEGG
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| PDB Article PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of ErbB1 relative to control |
Bioorg Med Chem Lett 21: 6258-63 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.008 BindingDB Entry DOI: 10.7270/Q21836XD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Covalution Pharma BV
Curated by ChEMBL
| Assay Description Inhibition of recombinant Btk after 60 mins |
J Med Chem 55: 6243-62 (2012)
Article DOI: 10.1021/jm3003203 BindingDB Entry DOI: 10.7270/Q2X92CGP |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB US Patent
| n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Centaurus BioPharma Co., Ltd.
US Patent
| Assay Description The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:... |
US Patent US10112922 (2018)
BindingDB Entry DOI: 10.7270/Q26H4KGG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| US Patent
| n/a | n/a | 75.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Centaurus BioPharma Co., Ltd.
US Patent
| Assay Description In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example... |
US Patent US10112922 (2018)
BindingDB Entry DOI: 10.7270/Q26H4KGG |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of BLK |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of BMX |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description Inhibition of RET |
J Med Chem 55: 4539-50 (2012)
Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo... |
ACS Med Chem Lett 7: 1050-1055 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00235 BindingDB Entry DOI: 10.7270/Q2CN75VH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD... |
Bioorg Med Chem 25: 765-772 (2017)
Article DOI: 10.1016/j.bmc.2016.11.054 BindingDB Entry DOI: 10.7270/Q27W6F5N |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| PDB US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | 7.5 | 25 |
TAIHO PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description With regard to the setting of the conditions for a method for measuring the inhibitory activity of a compound against EGFR kinase activity in vitro, ... |
US Patent US9580432 (2017)
BindingDB Entry DOI: 10.7270/Q2NS0WZR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Peroxiredoxin-like 2A
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | UniProtKB/SwissProt
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| Article PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of PF-06658607 binding to recombinant C-terminal FLAG-tagged FAM213A (unknown origin) expressed in HEK293T cells after 1 hr by gel-based A... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of PF-06658607 binding to BTK in human Ramos cells after 1 hr by gel-based ABPP assay |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Fibroblast growth factor receptor 2
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| US Patent
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Taiho Pharmaceutical Co., Ltd.
US Patent
| Assay Description When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences,... |
US Patent US10124003 (2018)
BindingDB Entry DOI: 10.7270/Q2B27XBQ |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe... |
Eur J Med Chem 126: 444-455 (2017)
Article DOI: 10.1016/j.ejmech.2016.11.047 BindingDB Entry DOI: 10.7270/Q23N25M0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr fol... |
J Med Chem 61: 2227-2245 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01712 BindingDB Entry DOI: 10.7270/Q2H134F7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 171 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description Inhibition of BTK in human whole blood derived-basophils assessed as suppression of IgE mediated-FcepsilonR ligation-stimulated CD63 expression |
J Med Chem 61: 2227-2245 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01712 BindingDB Entry DOI: 10.7270/Q2H134F7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as s... |
Eur J Med Chem 131: 107-125 (2017)
Article DOI: 10.1016/j.ejmech.2017.03.001 BindingDB Entry DOI: 10.7270/Q21V5HCK |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| PDB Article PubMed
| n/a | n/a | 123 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using p... |
Eur J Med Chem 131: 107-125 (2017)
Article DOI: 10.1016/j.ejmech.2017.03.001 BindingDB Entry DOI: 10.7270/Q21V5HCK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
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| Article PubMed
| n/a | n/a | 146 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,T... |
Eur J Med Chem 131: 107-125 (2017)
Article DOI: 10.1016/j.ejmech.2017.03.001 BindingDB Entry DOI: 10.7270/Q21V5HCK |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as s... |
Eur J Med Chem 131: 107-125 (2017)
Article DOI: 10.1016/j.ejmech.2017.03.001 BindingDB Entry DOI: 10.7270/Q21V5HCK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase Tec
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description Inhibition of human TEC using poly[Glu:Tyr] as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition by filter binding method |
J Med Chem 60: 8552-8564 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01075 BindingDB Entry DOI: 10.7270/Q25X2C34 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma |
J Med Chem 60: 8552-8564 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01075 BindingDB Entry DOI: 10.7270/Q25X2C34 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 0.110 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description The compound was tested for the inhibition of fibrinogen receptor |
J Med Chem 60: 8552-8564 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01075 BindingDB Entry DOI: 10.7270/Q25X2C34 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase Tec
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description The compound was tested for the inhibition of fibrinogen receptor |
J Med Chem 60: 8552-8564 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01075 BindingDB Entry DOI: 10.7270/Q25X2C34 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kin... |
Eur J Med Chem 135: 60-69 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.037 BindingDB Entry DOI: 10.7270/Q2154KJC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins follow... |
J Med Chem 60: 7725-7744 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00515 BindingDB Entry DOI: 10.7270/Q28W3GS9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, Sichuan University and Collaborative Innovation Center, Chengdu, Sichuan 610041, PR China.
Curated by ChEMBL
| Assay Description Inhibition of BMX (unknown origin) |
Bioorg Med Chem Lett 27: 4171-4175 (2017)
Article DOI: 10.1016/j.bmcl.2017.07.009 BindingDB Entry DOI: 10.7270/Q2WW7M50 |
More data for this Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, Sichuan University and Collaborative Innovation Center, Chengdu, Sichuan 610041, PR China.
Curated by ChEMBL
| Assay Description Inhibition of Her2 (unknown origin) |
Bioorg Med Chem Lett 27: 4171-4175 (2017)
Article DOI: 10.1016/j.bmcl.2017.07.009 BindingDB Entry DOI: 10.7270/Q2WW7M50 |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
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| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, Sichuan University and Collaborative Innovation Center, Chengdu, Sichuan 610041, PR China.
Curated by ChEMBL
| Assay Description Inhibition of EGFR (unknown origin) |
Bioorg Med Chem Lett 27: 4171-4175 (2017)
Article DOI: 10.1016/j.bmcl.2017.07.009 BindingDB Entry DOI: 10.7270/Q2WW7M50 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substr... |
Bioorg Med Chem 26: 4537-4543 (2018)
Article DOI: 10.1016/j.bmc.2018.07.047 BindingDB Entry DOI: 10.7270/Q20C4ZDW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Pharmaceutical Industry
Curated by ChEMBL
| Assay Description Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate... |
Bioorg Med Chem 26: 2165-2172 (2018)
Article DOI: 10.1016/j.bmc.2018.03.017 BindingDB Entry DOI: 10.7270/Q28K7CQK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s... |
J Med Chem 61: 8917-8933 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01147 BindingDB Entry DOI: 10.7270/Q2ZS305M |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.540 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift ... |
J Med Chem 61: 8917-8933 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01147 BindingDB Entry DOI: 10.7270/Q2ZS305M |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
The First Affiliated Hospital of Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) pept... |
Eur J Med Chem 143: 1847-1857 (2018)
Article DOI: 10.1016/j.ejmech.2017.10.080 BindingDB Entry DOI: 10.7270/Q22V2JR3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
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| Article PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
The First Affiliated Hospital of Dalian Medical University
Curated by ChEMBL
| Assay Description Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Gl... |
Eur J Med Chem 143: 1847-1857 (2018)
Article DOI: 10.1016/j.ejmech.2017.10.080 BindingDB Entry DOI: 10.7270/Q22V2JR3 |
More data for this Ligand-Target Pair | |