Found 661 hits with Last Name = 'wells' and Initial = 'ci' 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 |
|---|
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50524284
(CHEMBL4443342)Show InChI InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21) | PDB
MMDB
Reactome pathway
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UniChem
| Article
PubMed
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50537138
(CHEMBL4531690)Show InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20) | PDB
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| Article
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| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50537139
(CHEMBL4535001)Show SMILES Cc1[nH]nc(Nc2ncnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C Show InChI InChI=1S/C19H25N5O4S/c1-11-12(2)23-24-17(11)22-18-13-8-16(29(26,27)19(3,4)5)15(28-7-6-25)9-14(13)20-10-21-18/h8-10,25H,6-7H2,1-5H3,(H2,20,21,22,23,24) | PDB
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UniChem
| Article
PubMed
| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50184765
(CHEMBL3823499)Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25) | PDB
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Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50524287
(CHEMBL4462395)Show SMILES COc1cc(cc(OC)c1OC)N(C)c1ccnc2ccc(cc12)C(F)(F)F Show InChI InChI=1S/C20H19F3N2O3/c1-25(13-10-17(26-2)19(28-4)18(11-13)27-3)16-7-8-24-15-6-5-12(9-14(15)16)20(21,22)23/h5-11H,1-4H3 | PDB
MMDB
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UniChem
| Article
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| 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50516677
(CHEMBL4514780)Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25) | PDB
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| Article
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| 8.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 16
(Homo sapiens (Human)) | BDBM50524287
(CHEMBL4462395)Show SMILES COc1cc(cc(OC)c1OC)N(C)c1ccnc2ccc(cc12)C(F)(F)F Show InChI InChI=1S/C20H19F3N2O3/c1-25(13-10-17(26-2)19(28-4)18(11-13)27-3)16-7-8-24-15-6-5-12(9-14(15)16)20(21,22)23/h5-11H,1-4H3 | PDB
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| 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged STK16 (unknown origin) (13 to 305 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50524288
(CHEMBL4518437)Show SMILES COc1cc(Nc2cc(C)nc3ccc(cc23)C(F)(F)F)cc(OC)c1OC Show InChI InChI=1S/C20H19F3N2O3/c1-11-7-16(14-8-12(20(21,22)23)5-6-15(14)24-11)25-13-9-17(26-2)19(28-4)18(10-13)27-3/h5-10H,1-4H3,(H,24,25) | PDB
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| 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 16
(Homo sapiens (Human)) | BDBM50524284
(CHEMBL4443342)Show InChI InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21) | PDB
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| 5.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged STK16 (unknown origin) (13 to 305 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50524284
(CHEMBL4443342)Show InChI InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21) | PDB
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| 5.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50524287
(CHEMBL4462395)Show SMILES COc1cc(cc(OC)c1OC)N(C)c1ccnc2ccc(cc12)C(F)(F)F Show InChI InChI=1S/C20H19F3N2O3/c1-25(13-10-17(26-2)19(28-4)18(11-13)27-3)16-7-8-24-15-6-5-12(9-14(15)16)20(21,22)23/h5-11H,1-4H3 | PDB
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| 7.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
BMP-2-inducible protein kinase
(Homo sapiens (Human)) | BDBM50524287
(CHEMBL4462395)Show SMILES COc1cc(cc(OC)c1OC)N(C)c1ccnc2ccc(cc12)C(F)(F)F Show InChI InChI=1S/C20H19F3N2O3/c1-25(13-10-17(26-2)19(28-4)18(11-13)27-3)16-7-8-24-15-6-5-12(9-14(15)16)20(21,22)23/h5-11H,1-4H3 | PDB
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| 9.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged BMP2K (unknown origin) (38 to 345 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50524288
(CHEMBL4518437)Show SMILES COc1cc(Nc2cc(C)nc3ccc(cc23)C(F)(F)F)cc(OC)c1OC Show InChI InChI=1S/C20H19F3N2O3/c1-11-7-16(14-8-12(20(21,22)23)5-6-15(14)24-11)25-13-9-17(26-2)19(28-4)18(10-13)27-3/h5-10H,1-4H3,(H,24,25) | PDB
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| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 16
(Homo sapiens (Human)) | BDBM50524288
(CHEMBL4518437)Show SMILES COc1cc(Nc2cc(C)nc3ccc(cc23)C(F)(F)F)cc(OC)c1OC Show InChI InChI=1S/C20H19F3N2O3/c1-11-7-16(14-8-12(20(21,22)23)5-6-15(14)24-11)25-13-9-17(26-2)19(28-4)18(10-13)27-3/h5-10H,1-4H3,(H,24,25) | PDB
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| PC cid
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UniChem
| Article
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| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged STK16 (unknown origin) (13 to 305 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
BMP-2-inducible protein kinase
(Homo sapiens (Human)) | BDBM50524284
(CHEMBL4443342)Show InChI InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21) | PDB
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| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged BMP2K (unknown origin) (38 to 345 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
BMP-2-inducible protein kinase
(Homo sapiens (Human)) | BDBM50524288
(CHEMBL4518437)Show SMILES COc1cc(Nc2cc(C)nc3ccc(cc23)C(F)(F)F)cc(OC)c1OC Show InChI InChI=1S/C20H19F3N2O3/c1-11-7-16(14-8-12(20(21,22)23)5-6-15(14)24-11)25-13-9-17(26-2)19(28-4)18(10-13)27-3/h5-10H,1-4H3,(H,24,25) | PDB
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| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Binding affinity to C-terminal AVI-tagged BMP2K (unknown origin) (38 to 345 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Receptor-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50537138
(CHEMBL4531690)Show InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20) | PDB
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| n/a | n/a | 0.0110 | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Displacement of fluorescent tracer from N-terminus of human RIPK2 expressed in HEK293T cells after 2 hrs by NanoBRET target engagement assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50537138
(CHEMBL4531690)Show InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20) | PDB
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| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Displacement of fluorescent tracer from N-terminus of human GAK expressed in HEK293T cells after 2 hrs by NanoBRET target engagement assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50524283
(EXEL-7647 | KD-019 | KD-020 | KD019 | Tesevatinib ...)Show SMILES [H][C@@]12C[C@H](COc3cc4ncnc(Nc5ccc(Cl)c(Cl)c5F)c4cc3OC)C[C@]1([H])CN(C)C2 |r| Show InChI InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+ | PDB
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| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair | |
Macrophage colony-stimulating factor 1 receptor
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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| Article
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| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CSF1R (unknown origin) by enzymatic assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00440
BindingDB Entry DOI: 10.7270/Q27S7SND |
More data for this
Ligand-Target Pair | |
Receptor-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50516677
(CHEMBL4514780)Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25) | PDB
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Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Displacement of fluorescent tracer from N-terminus of human RIPK2 expressed in HEK293T cells after 2 hrs by NanoBRET target engagement assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM6503
(4-Anilino-3-cyanoquinoline deriv. 4 | 6,7-dimethox...)Show SMILES COc1cc(Nc2c(cnc3cc(OC)c(OC)cc23)C#N)cc(OC)c1OC Show InChI InChI=1S/C21H21N3O5/c1-25-16-8-14-15(9-17(16)26-2)23-11-12(10-22)20(14)24-13-6-18(27-3)21(29-5)19(7-13)28-4/h6-9,11H,1-5H3,(H,23,24) | PDB
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| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50296011
(2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin...)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1 Show InChI InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29) | PDB
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| n/a | n/a | <3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50296011
(2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin...)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1 Show InChI InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29) | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50572904
(CHEMBL4857253)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1ccnc(Nc2ccccc2)n1 | PDB
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| n/a | n/a | <3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50437353
(CHEMBL2408045)Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 17A
(Homo sapiens (Human)) | BDBM50585203
(CHEMBL5085430)Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)C1CCC1 | PDB
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| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00440
BindingDB Entry DOI: 10.7270/Q27S7SND |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50572887
(CHEMBL4875005)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1csc2ncc(cc12)-c1ccccc1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha'
(Homo sapiens (Human)) | BDBM50614167
(CHEMBL5288335)Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1ccc3ccccc3c1)c1ncncc21 | PDB
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TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM112499
(DACOMITINIB | US8623883, No. 2 | WO2022090481, Exa...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCCC1 Show InChI InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase 17B
(Homo sapiens (Human)) | BDBM50559236
(CHEMBL4796519)Show SMILES C[S+]([O-])c1ccc(cc1)-c1cc2ncnc(SCC(O)=O)c2s1 | PDB
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TBA
| Assay Description
Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01174
BindingDB Entry DOI: 10.7270/Q2DB85J2 |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50572893
(CHEMBL4870467)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1ccnc2[nH]c(nc12)-c1ccccc1 | PDB
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| Article
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| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair | |
Cyclin-G-associated kinase
(Homo sapiens (Human)) | BDBM50516677
(CHEMBL4514780)Show SMILES CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO Show InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25) | PDB
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| n/a | n/a | >10 | n/a | n/a | n/a | n/a | n/a | n/a |
Johann Wolfgang Goethe University
Curated by ChEMBL
| Assay Description
Displacement of fluorescent tracer from N-terminus of human GAK expressed in HEK293T cells after 2 hrs by NanoBRET target engagement assay |
J Med Chem 62: 2830-2836 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01213
BindingDB Entry DOI: 10.7270/Q28919C7 |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50572901
(CHEMBL4849143)Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1ncnc2ccc(cc12)-c1ccccc1 | PDB
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UniChem
| Article
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair | |
Calcium/calmodulin-dependent protein kinase kinase 2
(Homo sapiens (Human)) | BDBM50572900
(CHEMBL4852523) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02274
BindingDB Entry DOI: 10.7270/Q2MG7T9N |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM86632
(JNK-IN-7)Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1 Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+ | PDB
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| | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase Nek2
(Homo sapiens (Human)) | BDBM50381716
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) | PDB
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TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 17B
(Homo sapiens (Human)) | BDBM50559235
(CHEMBL4760126) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01174
BindingDB Entry DOI: 10.7270/Q2DB85J2 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase 17B
(Homo sapiens (Human)) | BDBM50559233
(CHEMBL4753926) | PDB
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TBA
| Assay Description
Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01174
BindingDB Entry DOI: 10.7270/Q2DB85J2 |
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 | <15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM3032
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) | PDB
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University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50524282
(CHEMBL4467033)Show SMILES COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC Show InChI InChI=1S/C23H19ClFN3O3/c1-29-21-10-17-19(11-22(21)30-2)26-13-27-23(17)28-16-6-7-20(18(24)9-16)31-12-14-4-3-5-15(25)8-14/h3-11,13H,12H2,1-2H3,(H,26,27,28) | PDB
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University of North Carolina at Chapel Hill
Curated by ChEMBL
| Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stim... |
J Med Chem 62: 4772-4778 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00350
BindingDB Entry DOI: 10.7270/Q2RJ4NVJ |
More data for this
Ligand-Target Pair | |
Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396530
(CHEMBL2171133)Show SMILES Nc1nccc2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12 Show InChI InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25) | PDB
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TBA
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3D Structure (crystal) |
Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396528
(CHEMBL2171128)Show SMILES Nc1ncc(-c2cccnc2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12 Show InChI InChI=1S/C28H22N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)21-7-4-11-30-15-21)19-8-9-24-20(14-19)10-12-32(24)25(33)13-18-5-2-1-3-6-18/h1-9,11,14-17H,10,12-13H2,(H2,29,31) | PDB
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Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396531
(CHEMBL2171132)Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc2N(CCc2c1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C27H23N5OS/c1-31-15-20(13-30-31)21-14-29-27(28)25-22(16-34-26(21)25)18-7-8-23-19(12-18)9-10-32(23)24(33)11-17-5-3-2-4-6-17/h2-8,12-16H,9-11H2,1H3,(H2,28,29) | PDB
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Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396549
(CHEMBL2171134)Show SMILES Nc1nccc2scc(-c3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c12 Show InChI InChI=1S/C23H17F2N3OS/c24-16-2-3-18(25)15(10-16)11-21(29)28-8-6-14-9-13(1-4-19(14)28)17-12-30-20-5-7-27-23(26)22(17)20/h1-5,7,9-10,12H,6,8,11H2,(H2,26,27) | PDB
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Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396550
(CHEMBL2171131)Show SMILES Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12 Show InChI InChI=1S/C26H21N5OS/c27-26-24-21(15-33-25(24)20(14-28-26)19-12-29-30-13-19)17-6-7-22-18(11-17)8-9-31(22)23(32)10-16-4-2-1-3-5-16/h1-7,11-15H,8-10H2,(H2,27,28)(H,29,30) | PDB
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Eukaryotic translation initiation factor 2-alpha kinase 3
(Homo sapiens (Human)) | BDBM50396538
(CHEMBL2171145)Show SMILES Cc1ccc(CC(=O)N2CCc3cc(ccc23)-c2cn(C)c3ncnc(N)c23)cc1 Show InChI InChI=1S/C24H23N5O/c1-15-3-5-16(6-4-15)11-21(30)29-10-9-18-12-17(7-8-20(18)29)19-13-28(2)24-22(19)23(25)26-14-27-24/h3-8,12-14H,9-11H2,1-2H3,(H2,25,26,27) | PDB
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Casein kinase II subunit alpha'
(Homo sapiens (Human)) | BDBM165363
(US8168651, Compound TABLE 16.30 | US9062043, Table...)Show SMILES OC(=O)c1ccc2c(c1)nc(NCCc1cccc(Cl)c1)c1ccncc21 Show InChI InChI=1S/C21H16ClN3O2/c22-15-3-1-2-13(10-15)6-9-24-20-17-7-8-23-12-18(17)16-5-4-14(21(26)27)11-19(16)25-20/h1-5,7-8,10-12H,6,9H2,(H,24,25)(H,26,27) | PDB
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Ligand-Target Pair | |
Macrophage colony-stimulating factor 1 receptor
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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TBA
| Assay Description
Inhibition of NanoLuc-fused CSF1R (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00440
BindingDB Entry DOI: 10.7270/Q27S7SND |
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