Found 192 hits with Last Name = 'ketzer' and Initial = 'j' 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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| CHEMBL
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PC sid
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| Article
PubMed
| 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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| 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
MMDB
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| CHEMBL
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PC sid
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| Article
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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)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
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| DrugBank
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PubMed
| n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
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| n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50161957
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ | PDB
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CHEMBL
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| Article
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| n/a | n/a | 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
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
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| n/a | n/a | 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50161957
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ | PDB
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| n/a | n/a | 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
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
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PubMed
| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547250
(CHEMBL4756368)Show SMILES OCCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c12 | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547247
(CHEMBL4787483)Show SMILES Clc1cc(Nc2ncnc3[nH]cc(-c4cccc(NC(=O)C=C)c4)c23)ccc1OCc1ccccn1 | PDB
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| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547249
(CHEMBL4757145)Show SMILES CN(C)CCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 | PDB
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| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547249
(CHEMBL4757145)Show SMILES CN(C)CCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 | PDB
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547250
(CHEMBL4756368)Show SMILES OCCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c12 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547247
(CHEMBL4787483)Show SMILES Clc1cc(Nc2ncnc3[nH]cc(-c4cccc(NC(=O)C=C)c4)c23)ccc1OCc1ccccn1 | PDB
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UniChem
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547248
(CHEMBL4795165)Show SMILES C=CC(=O)Nc1cccc(c1)-c1c[nH]c2ncnc(Nc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c12 | PDB
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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as sub... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
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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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547248
(CHEMBL4795165)Show SMILES C=CC(=O)Nc1cccc(c1)-c1c[nH]c2ncnc(Nc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c12 | PDB
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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preinc... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50161957
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ | PDB
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TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Gallus gallus (Chicken)) | BDBM50322535
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | PDB
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Technical University of Dortmund
Curated by ChEMBL
| Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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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)) | 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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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 | |
Proto-oncogene tyrosine-protein kinase Src
(Gallus gallus (Chicken)) | BDBM92348
(1,4-Hybrid, 6)Show SMILES CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1 Show InChI InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46) | PDB
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Technical University of Dortmund
Curated by ChEMBL
| Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Proto-oncogene tyrosine-protein kinase Src
(Gallus gallus (Chicken)) | BDBM50437150
(CHEMBL2403820)Show SMILES CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5-c5cccc(N)c5)C(C)(C)C)cc4)c3c2)CC1 Show InChI InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49) | PDB
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Technical University of Dortmund
Curated by ChEMBL
| Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Gallus gallus (Chicken)) | BDBM92347
(1,4-Hybrid, 5)Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1 Show InChI InChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42) | PDB
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Technical University of Dortmund
Curated by ChEMBL
| Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH |
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 | 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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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) |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242179
(CHEMBL4093459)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccn4ccnc4c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C30H28F3N5O/c1-21-3-5-24(18-23(21)6-4-22-9-11-38-12-10-34-28(38)17-22)29(39)35-26-8-7-25(27(19-26)30(31,32)33)20-37-15-13-36(2)14-16-37/h3,5,7-12,17-19H,13-16,20H2,1-2H3,(H,35,39) | PDB
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TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
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 | 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) |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50322535
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | PDB
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PubMed
| 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
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242168
(CHEMBL4101206)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C27H27F3N6O/c1-18-3-5-21(13-20(18)6-4-19-15-32-26(31)33-16-19)25(37)34-23-8-7-22(24(14-23)27(28,29)30)17-36-11-9-35(2)10-12-36/h3,5,7-8,13-16H,9-12,17H2,1-2H3,(H,34,37)(H2,31,32,33) | PDB
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of gastric H+/K+ ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50547276
(CHEMBL4786257)Show SMILES OCCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 | PDB
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B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated fo... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50547249
(CHEMBL4757145)Show SMILES CN(C)CCOc1ccc(cc1NC(=O)C=C)-c1c[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 | PDB
MMDB
KEGG
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| PC cid
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UniChem
| Article
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242190
(CHEMBL4103644)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(N)nc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C28H28F3N5O/c1-19-3-6-22(15-21(19)7-4-20-5-10-26(32)33-17-20)27(37)34-24-9-8-23(25(16-24)28(29,30)31)18-36-13-11-35(2)12-14-36/h3,5-6,8-10,15-17H,11-14,18H2,1-2H3,(H2,32,33)(H,34,37) | PDB
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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
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242167
(CHEMBL4076193)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)c(C)c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H30F3N5O/c1-19-4-6-23(15-22(19)7-5-21-14-20(2)27(33)34-17-21)28(38)35-25-9-8-24(26(16-25)29(30,31)32)18-37-12-10-36(3)11-13-37/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H2,33,34)(H,35,38) | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50345596
(4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(...)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cccnc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C28H27F3N4O/c1-20-5-7-23(16-22(20)8-6-21-4-3-11-32-18-21)27(36)33-25-10-9-24(26(17-25)28(29,30)31)19-35-14-12-34(2)13-15-35/h3-5,7,9-11,16-18H,12-15,19H2,1-2H3,(H,33,36) | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242161
(CHEMBL4097771)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cccnc3)cc2F)CC1 Show InChI InChI=1S/C27H27FN4O/c1-20-5-7-23(16-22(20)8-6-21-4-3-11-29-18-21)27(33)30-25-10-9-24(26(28)17-25)19-32-14-12-31(2)13-15-32/h3-5,7,9-11,16-18H,12-15,19H2,1-2H3,(H,30,33) | PDB
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| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242166
(CHEMBL4085713)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccn4cnnc4c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-3-5-23(16-22(20)6-4-21-9-10-38-19-33-35-27(38)15-21)28(39)34-25-8-7-24(26(17-25)29(30,31)32)18-37-13-11-36(2)12-14-37/h3,5,7-10,15-17,19H,11-14,18H2,1-2H3,(H,34,39) | PDB
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| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242162
(CHEMBL4070641)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)nc3)cc2)CC1 Show InChI InChI=1S/C26H28N6O/c1-19-3-7-23(15-22(19)8-4-21-16-28-26(27)29-17-21)25(33)30-24-9-5-20(6-10-24)18-32-13-11-31(2)12-14-32/h3,5-7,9-10,15-17H,11-14,18H2,1-2H3,(H,30,33)(H2,27,28,29) | PDB
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated fo... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00870
BindingDB Entry DOI: 10.7270/Q2VQ368T |
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 | 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 | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50322535
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | PDB
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| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Technical University of Dortmund
Curated by ChEMBL
| Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242178
(CHEMBL4077510)Show SMILES COCCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C30H33F3N6O2/c1-21-4-6-24(16-23(21)7-5-22-18-35-29(36-19-22)34-10-15-41-3)28(40)37-26-9-8-25(27(17-26)30(31,32)33)20-39-13-11-38(2)12-14-39/h4,6,8-9,16-19H,10-15,20H2,1-3H3,(H,37,40)(H,34,35,36) | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50242163
(CHEMBL4092478)Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cccnc3)cc2)CC1 Show InChI InChI=1S/C27H28N4O/c1-21-5-9-25(18-24(21)10-6-22-4-3-13-28-19-22)27(32)29-26-11-7-23(8-12-26)20-31-16-14-30(2)15-17-31/h3-5,7-9,11-13,18-19H,14-17,20H2,1-2H3,(H,29,32) | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TU Dortmund University
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the activity of K+ stimulated gastric ATPase |
J Med Chem 60: 8801-8815 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00841
BindingDB Entry DOI: 10.7270/Q2VM4FN0 |
More data for this
Ligand-Target Pair | |
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