Found 51 hits of Enzyme Inhibition Constant Data 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)) | BDBM50237140
(CHEMBL4068763)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(Nc3cccc(F)c3)ccc12 Show InChI InChI=1S/C28H32FN7O2/c1-6-27(37)31-23-16-24(26(38-5)17-25(23)36(4)13-12-35(2)3)32-28-21-11-10-20(15-22(21)33-34-28)30-19-9-7-8-18(29)14-19/h6-11,14-17,30H,1,12-13H2,2-5H3,(H,31,37)(H2,32,33,34) | PDB
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| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029668
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM149404
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | PDB
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| 74 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237139
(CHEMBL4089863)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| 147 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237153
(CHEMBL4098444)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C31H35N7O2/c1-7-30(39)32-25-17-26(29(40-6)18-28(25)37(4)15-14-36(2)3)33-31-22-13-12-20(16-24(22)34-35-31)23-19-38(5)27-11-9-8-10-21(23)27/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,39)(H2,33,34,35) | PDB
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| 236 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase II |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237140
(CHEMBL4068763)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(Nc3cccc(F)c3)ccc12 Show InChI InChI=1S/C28H32FN7O2/c1-6-27(37)31-23-16-24(26(38-5)17-25(23)36(4)13-12-35(2)3)32-28-21-11-10-20(15-22(21)33-34-28)30-19-9-7-8-18(29)14-19/h6-11,14-17,30H,1,12-13H2,2-5H3,(H,31,37)(H2,32,33,34) | PDB
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237143
(CHEMBL4060039)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc2ccccc12 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)17-16-37(2)3)34-32-25-15-14-22(18-26(25)35-36-32)24-13-9-11-21-10-7-8-12-23(21)24/h6-15,18-20H,1,16-17H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibitory activity against peptide binding to the Rev Response Element RNA IIB was determined |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029668
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | PDB
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PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM149404
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | PDB
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Neuronal sodium channel blocking activity by [14C]guanidinium flux assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237147
(CHEMBL4088277)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cncc2ccccc12 Show InChI InChI=1S/C31H33N7O2/c1-6-30(39)33-26-16-27(29(40-5)17-28(26)38(4)14-13-37(2)3)34-31-23-12-11-20(15-25(23)35-36-31)24-19-32-18-21-9-7-8-10-22(21)24/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237142
(CHEMBL4071463)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(F)c1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)13-12-34(2)3)31-28-21-11-10-19(15-22(21)32-33-28)18-8-7-9-20(29)14-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237138
(CHEMBL4097594)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc(F)cc1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)14-13-34(2)3)31-28-21-15-19(9-12-22(21)32-33-28)18-7-10-20(29)11-8-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
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| n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237139
(CHEMBL4089863)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237153
(CHEMBL4098444)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C31H35N7O2/c1-7-30(39)32-25-17-26(29(40-6)18-28(25)37(4)15-14-36(2)3)33-31-22-13-12-20(16-24(22)34-35-31)23-19-38(5)27-11-9-8-10-21(23)27/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,39)(H2,33,34,35) | PDB
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| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase IV |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237141
(CHEMBL4082000)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C29H31F3N6O2/c1-6-27(39)33-23-16-24(26(40-5)17-25(23)38(4)13-12-37(2)3)34-28-21-11-10-19(15-22(21)35-36-28)18-8-7-9-20(14-18)29(30,31)32/h6-11,14-17H,1,12-13H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Neuronal sodium channel blocking activity by [14C]guanidinium flux assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237150
(CHEMBL4060103)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc(F)cc1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)14-13-34(2)3)31-28-21-12-9-19(15-22(21)32-33-28)18-7-10-20(29)11-8-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237151
(CHEMBL4079501)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccncc1 Show InChI InChI=1S/C27H31N7O2/c1-6-26(35)29-22-16-23(25(36-5)17-24(22)34(4)14-13-33(2)3)30-27-20-8-7-19(15-21(20)31-32-27)18-9-11-28-12-10-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,35)(H2,30,31,32) | PDB
MMDB
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PC sid
UniChem
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PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237152
(CHEMBL4079566)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1cccc2ccccc12 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)17-16-37(2)3)34-32-25-18-22(14-15-26(25)35-36-32)24-13-9-11-21-10-7-8-12-23(21)24/h6-15,18-20H,1,16-17H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
MMDB
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237144
(CHEMBL4103757)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(c1)N(C)C Show InChI InChI=1S/C30H37N7O2/c1-8-29(38)31-25-18-26(28(39-7)19-27(25)37(6)15-14-35(2)3)32-30-23-13-12-21(17-24(23)33-34-30)20-10-9-11-22(16-20)36(4)5/h8-13,16-19H,1,14-15H2,2-7H3,(H,31,38)(H2,32,33,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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UniChem
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PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237149
(CHEMBL4080424)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccnc1 Show InChI InChI=1S/C27H31N7O2/c1-6-26(35)29-22-15-23(25(36-5)16-24(22)34(4)13-12-33(2)3)30-27-20-10-9-18(14-21(20)31-32-27)19-8-7-11-28-17-19/h6-11,14-17H,1,12-13H2,2-5H3,(H,29,35)(H2,30,31,32) | PDB
MMDB
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B.MOAD
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237154
(CHEMBL4061043)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-14-13-24(18-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
MMDB
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B.MOAD
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UniChem
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PubMed
| n/a | n/a | 312 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237156
(CHEMBL4098500)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc(cc1)N(C)C Show InChI InChI=1S/C30H37N7O2/c1-8-29(38)31-25-18-26(28(39-7)19-27(25)37(6)16-15-35(2)3)32-30-23-14-11-21(17-24(23)33-34-30)20-9-12-22(13-10-20)36(4)5/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H2,32,33,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 387 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237145
(CHEMBL4074766)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccccc12 Show InChI InChI=1S/C22H28N6O2/c1-6-21(29)23-17-13-18(24-22-15-9-7-8-10-16(15)25-26-22)20(30-5)14-19(17)28(4)12-11-27(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,23,29)(H2,24,25,26) | PDB
MMDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237148
(CHEMBL4065517)Show SMILES CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C Show InChI InChI=1S/C22H30N6O2/c1-6-21(29)23-17-13-18(24-22-15-9-7-8-10-16(15)25-26-22)20(30-5)14-19(17)28(4)12-11-27(2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,29)(H2,24,25,26) | PDB
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237155
(CHEMBL4090330)Show SMILES CN(C)CCN(C)c1ccc(Nc2n[nH]c3ccccc23)cc1NC(=O)C=C Show InChI InChI=1S/C21H26N6O/c1-5-20(28)23-18-14-15(10-11-19(18)27(4)13-12-26(2)3)22-21-16-8-6-7-9-17(16)24-25-21/h5-11,14H,1,12-13H2,2-4H3,(H,23,28)(H2,22,24,25) | PDB
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237146
(CHEMBL4069284)Show SMILES CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C Show InChI InChI=1S/C21H28N6O/c1-5-20(28)23-18-14-15(10-11-19(18)27(4)13-12-26(2)3)22-21-16-8-6-7-9-17(16)24-25-21/h6-11,14H,5,12-13H2,1-4H3,(H,23,28)(H2,22,24,25) | PDB
MMDB
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UniChem
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029668
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | PDB
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 667 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237150
(CHEMBL4060103)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc(F)cc1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)14-13-34(2)3)31-28-21-12-9-19(15-22(21)32-33-28)18-7-10-20(29)11-8-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
MMDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.17E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237149
(CHEMBL4080424)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccnc1 Show InChI InChI=1S/C27H31N7O2/c1-6-26(35)29-22-15-23(25(36-5)16-24(22)34(4)13-12-33(2)3)30-27-20-10-9-18(14-21(20)31-32-27)19-8-7-11-28-17-19/h6-11,14-17H,1,12-13H2,2-5H3,(H,29,35)(H2,30,31,32) | PDB
MMDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.67E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237138
(CHEMBL4097594)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc(F)cc1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)14-13-34(2)3)31-28-21-15-19(9-12-22(21)32-33-28)18-7-10-20(29)11-8-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
MMDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.07E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Neuronal sodium channel blocking activity by [14C]guanidinium flux assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237140
(CHEMBL4068763)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(Nc3cccc(F)c3)ccc12 Show InChI InChI=1S/C28H32FN7O2/c1-6-27(37)31-23-16-24(26(38-5)17-25(23)36(4)13-12-35(2)3)32-28-21-11-10-20(15-22(21)33-34-28)30-19-9-7-8-18(29)14-19/h6-11,14-17,30H,1,12-13H2,2-5H3,(H,31,37)(H2,32,33,34) | PDB
MMDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237139
(CHEMBL4089863)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Neuronal sodium channel blocking activity by [14C]guanidinium flux assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237156
(CHEMBL4098500)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc(cc1)N(C)C Show InChI InChI=1S/C30H37N7O2/c1-8-29(38)31-25-18-26(28(39-7)19-27(25)37(6)16-15-35(2)3)32-30-23-14-11-21(17-24(23)33-34-30)20-9-12-22(13-10-20)36(4)5/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H2,32,33,34) | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.41E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237152
(CHEMBL4079566)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1cccc2ccccc12 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)17-16-37(2)3)34-32-25-18-22(14-15-26(25)35-36-32)24-13-9-11-21-10-7-8-12-23(21)24/h6-15,18-20H,1,16-17H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 2.78E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237145
(CHEMBL4074766)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccccc12 Show InChI InChI=1S/C22H28N6O2/c1-6-21(29)23-17-13-18(24-22-15-9-7-8-10-16(15)25-26-22)20(30-5)14-19(17)28(4)12-11-27(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,23,29)(H2,24,25,26) | PDB
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| n/a | n/a | n/a | n/a | 1.04E+4 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase I |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237141
(CHEMBL4082000)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C29H31F3N6O2/c1-6-27(39)33-23-16-24(26(40-5)17-25(23)38(4)13-12-37(2)3)34-28-21-11-10-19(15-22(21)35-36-28)18-8-7-9-20(14-18)29(30,31)32/h6-11,14-17H,1,12-13H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 3.54E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237146
(CHEMBL4069284)Show SMILES CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C Show InChI InChI=1S/C21H28N6O/c1-5-20(28)23-18-14-15(10-11-19(18)27(4)13-12-26(2)3)22-21-16-8-6-7-9-17(16)24-25-21/h6-11,14H,5,12-13H2,1-4H3,(H,23,28)(H2,22,24,25) | PDB
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| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237144
(CHEMBL4103757)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(c1)N(C)C Show InChI InChI=1S/C30H37N7O2/c1-8-29(38)31-25-18-26(28(39-7)19-27(25)37(6)15-14-35(2)3)32-30-23-13-12-21(17-24(23)33-34-30)20-10-9-11-22(16-20)36(4)5/h8-13,16-19H,1,14-15H2,2-7H3,(H,31,38)(H2,32,33,34) | PDB
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| n/a | n/a | n/a | n/a | 3.47E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM149404
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | PDB
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| n/a | n/a | n/a | n/a | 1.66E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237139
(CHEMBL4089863)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of EGF-induced wild-type EGFR phosphorylation in human A431 cells pre-incubated for 1 hr followed by EGF stimulation for 30 mins by Wester... |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237143
(CHEMBL4060039)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc2ccccc12 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)17-16-37(2)3)34-32-25-15-14-22(18-26(25)35-36-32)24-13-9-11-21-10-7-8-12-23(21)24/h6-15,18-20H,1,16-17H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 3.18E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
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MMDB
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Article
PubMed
| n/a | n/a | n/a | n/a | 2.16E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237154
(CHEMBL4061043)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-14-13-24(18-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 1.65E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Dissociation constant for TAR RNA |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237148
(CHEMBL4065517)Show SMILES CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C Show InChI InChI=1S/C22H30N6O2/c1-6-21(29)23-17-13-18(24-22-15-9-7-8-10-16(15)25-26-22)20(30-5)14-19(17)28(4)12-11-27(2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,29)(H2,24,25,26) | PDB
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| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of Tat peptide binding to HIV-1 TAR RNA |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237139
(CHEMBL4089863)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 1.77E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237151
(CHEMBL4079501)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1ccncc1 Show InChI InChI=1S/C27H31N7O2/c1-6-26(35)29-22-16-23(25(36-5)17-24(22)34(4)14-13-33(2)3)30-27-20-8-7-19(15-21(20)31-32-27)18-9-11-28-12-10-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,35)(H2,30,31,32) | PDB
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| n/a | n/a | n/a | n/a | 3.94E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237153
(CHEMBL4098444)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C31H35N7O2/c1-7-30(39)32-25-17-26(29(40-6)18-28(25)37(4)15-14-36(2)3)33-31-22-13-12-20(16-24(22)34-35-31)23-19-38(5)27-11-9-8-10-21(23)27/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,39)(H2,33,34,35) | PDB
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| n/a | n/a | n/a | n/a | 2.21E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237155
(CHEMBL4090330)Show SMILES CN(C)CCN(C)c1ccc(Nc2n[nH]c3ccccc23)cc1NC(=O)C=C Show InChI InChI=1S/C21H26N6O/c1-5-20(28)23-18-14-15(10-11-19(18)27(4)13-12-26(2)3)22-21-16-8-6-7-9-17(16)24-25-21/h5-11,14H,1,12-13H2,2-4H3,(H,23,28)(H2,22,24,25) | PDB
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| n/a | n/a | n/a | n/a | 5.97E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Dissociation constant was determined in presence of Rev Response Element RNA IIB |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237147
(CHEMBL4088277)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cncc2ccccc12 Show InChI InChI=1S/C31H33N7O2/c1-6-30(39)33-26-16-27(29(40-5)17-28(26)38(4)14-13-37(2)3)34-31-23-12-11-20(15-25(23)35-36-31)24-19-32-18-21-9-7-8-10-22(21)24/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H2,34,35,36) | PDB
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| n/a | n/a | n/a | n/a | 2.82E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50237142
(CHEMBL4071463)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2cc(ccc12)-c1cccc(F)c1 Show InChI InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)13-12-34(2)3)31-28-21-11-10-19(15-22(21)32-33-28)18-8-7-9-20(29)14-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,36)(H2,31,32,33) | PDB
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| n/a | n/a | n/a | n/a | 2.28E+3 | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay |
J Med Chem 60: 2361-2372 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01626
BindingDB Entry DOI: 10.7270/Q2FB556R |
More data for this
Ligand-Target Pair | |
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