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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50357312'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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US Patent
n/an/a 0.5n/an/an/an/an/an/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 μM ATP.). For enzyme in...


US Patent US9181263 (2015)


BindingDB Entry DOI: 10.7270/Q2765D5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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US Patent
n/an/a 0.5n/an/an/an/an/an/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 μM ATP.). For enzyme in...


US Patent US9181263 (2015)


BindingDB Entry DOI: 10.7270/Q2765D5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 0.5n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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US Patent
n/an/a 0.5n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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Article
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n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVLESEEELYSSARQ-NH2 substrate addition in presence of ATP and measured a...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02208
BindingDB Entry DOI: 10.7270/Q2K93CFH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a<1n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by HTRF assay


J Med Chem 62: 2843-2848 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00102
BindingDB Entry DOI: 10.7270/Q24J0JM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 1.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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US Patent
n/an/a 1.30n/an/an/an/a7.525



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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as sub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01559
BindingDB Entry DOI: 10.7270/Q27P9361
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 2n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 2n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin) by ADP-Glo assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112339
BindingDB Entry DOI: 10.7270/Q2DF6VZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114009
BindingDB Entry DOI: 10.7270/Q2ZK5MN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02134
BindingDB Entry DOI: 10.7270/Q23F4TPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 peptide as substrate p...


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127261
BindingDB Entry DOI: 10.7270/Q2TB1BM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.60n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.60n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate incubate for 15 mins by LANCE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.12.079
BindingDB Entry DOI: 10.7270/Q2P272TR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c01085
BindingDB Entry DOI: 10.7270/Q2T157P5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 12n/an/an/an/an/an/a



Sichuan University and Collaborative Innovation Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD measured after 15 mins in the presence of ATP by LANCE method


Eur J Med Chem 169: 121-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.077
BindingDB Entry DOI: 10.7270/Q2PR80BX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 12n/an/an/an/an/an/a



East China University of Science & Technology

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Bioorg Med Chem 27: 3390-3395 (2019)


Article DOI: 10.1016/j.bmc.2019.06.023
BindingDB Entry DOI: 10.7270/Q2WS8XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin)


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR phosphorylation in human A549 cells incubated for 4 hrs by Western blot assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02208
BindingDB Entry DOI: 10.7270/Q2K93CFH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated fo...


ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1 (unknown origin)


J Med Chem 62: 3228-3250 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00167
BindingDB Entry DOI: 10.7270/Q2ZK5M66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 40n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay


J Med Chem 62: 2843-2848 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00102
BindingDB Entry DOI: 10.7270/Q24J0JM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 45n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 24 hrs followed by EGF stimulation and measured after 10 mins by ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 51n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR T790M mutant (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127757
BindingDB Entry DOI: 10.7270/Q27P933P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 96n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127757
BindingDB Entry DOI: 10.7270/Q27P933P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 101n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 101n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGFR phosphorylation at Tyr1068 residues preincubated for 1 hr followed by human EGF ...


J Med Chem 62: 7923-7940 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 123n/an/an/an/an/an/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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 170n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/a 390n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followe...


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
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/an/a 6.90n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to DNA-tagged recombinant EGFR (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/an/an/a 70n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02134
BindingDB Entry DOI: 10.7270/Q23F4TPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/an/an/a 49n/an/an/an/a


TBA

Assay Description
Inhibition of EGFR phosphorylation in human A431 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127261
BindingDB Entry DOI: 10.7270/Q2TB1BM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357312
PNG
(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
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n/an/an/a 3.90n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128549
BindingDB Entry DOI: 10.7270/Q2C251FV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)