Found 9 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50175583' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Tsinghua University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Z'-lyte-la... |
J Med Chem 62: 6561-6574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00329 BindingDB Entry DOI: 10.7270/Q2GB27C0 |
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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| n/a | n/a | 3.51E+3 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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| | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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Similars
| Article PubMed
| n/a | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50175583
(ACP-196 | Acalabrutinib | US10239883, Example 6 | ...)Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/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 | |