Found 76 hits 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 |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of L1196M mutant (unknown origin) |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-... |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
ARIAD Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr |
J Med Chem 59: 4948-64 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00306 BindingDB Entry DOI: 10.7270/Q2NK3H0Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of ALK |
J Med Chem 54: 6342-63 (2011)
Article DOI: 10.1021/jm2007613 BindingDB Entry DOI: 10.7270/Q2Q52Q09 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [C1156Y]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB US Patent
| n/a | n/a | <1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing Allgen Pharma Co. Ltd.
US Patent
| Assay Description The inhibitory activities of compounds of Formula I were assay at
Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa.,
USA. Human ... |
US Patent US9226923 (2016)
BindingDB Entry DOI: 10.7270/Q2JQ0ZT5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | >2 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals Inc.
| Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece... |
J Med Chem 50: 5049-52 (2007)
Article DOI: 10.1021/jm070231h BindingDB Entry DOI: 10.7270/Q29Z935Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing Allgen Pharma Co. Ltd.
US Patent
| Assay Description The inhibitory activities of compounds of Formula I were assay at
Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa.,
USA. Human ... |
US Patent US9226923 (2016)
BindingDB Entry DOI: 10.7270/Q2JQ0ZT5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase receptor
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing Allgen Pharma Co. Ltd.
US Patent
| Assay Description The inhibitory activities of compounds of Formula I were assay at
Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa.,
USA. Human ... |
US Patent US9226923 (2016)
BindingDB Entry DOI: 10.7270/Q2JQ0ZT5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase receptor
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing Allgen Pharma Co. Ltd.
US Patent
| Assay Description The inhibitory activities of compounds of Formula I were assay at
Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa.,
USA. Human ... |
US Patent US9226923 (2016)
BindingDB Entry DOI: 10.7270/Q2JQ0ZT5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenzhen TargetRx, Inc.
US Patent
| Assay Description The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their... |
US Patent US10543199 (2020)
BindingDB Entry DOI: 10.7270/Q25Q4ZH7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing Allgen Pharma Co. Ltd.
US Patent
| Assay Description The inhibitory activities of compounds of Formula I were assay at
Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa.,
USA. Human ... |
US Patent US9226923 (2016)
BindingDB Entry DOI: 10.7270/Q2JQ0ZT5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [C1156Y]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 7.67 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai, 201203, China; State Key Lab of New Drug& Pharmaceutical Process, Shanghai Key Lab of Anti-Infectives, State Ins
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA |
Eur J Med Chem 135: 370-381 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.039 BindingDB Entry DOI: 10.7270/Q27P91W5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) after 60 mins by ELISA |
J Med Chem 58: 197-211 (2015)
Article DOI: 10.1021/jm5005144 BindingDB Entry DOI: 10.7270/Q2FB54MQ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 17.3 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM179803
(3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pi...)Show SMILES CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) | PDB
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| n/a | n/a | 17.6 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of ALK in human KARPAS299 cells assessed as growth factor-induced autophosphorylation by sandwich ELISA method |
J Med Chem 54: 6342-63 (2011)
Article DOI: 10.1021/jm2007613 BindingDB Entry DOI: 10.7270/Q2Q52Q09 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description Inhibition of ALK by cellular assay |
Proc Natl Acad Sci USA 104: 19936-41 (2007)
Article DOI: 10.1073/pnas.0707498104 BindingDB Entry DOI: 10.7270/Q24X58QS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) |
Eur J Med Chem 90: 195-208 (2015)
Article DOI: 10.1016/j.ejmech.2014.11.023 BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA |
Eur J Med Chem 105: 39-56 (2015)
Article DOI: 10.1016/j.ejmech.2015.10.005 BindingDB Entry DOI: 10.7270/Q2BV7KM3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of ALK (unknown origin) using peptide as substrate after 60 mins by HTRF assay |
Eur J Med Chem 123: 80-89 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.056 BindingDB Entry DOI: 10.7270/Q2MK6FVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Drug Research
Curated by ChEMBL
| Assay Description Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA |
ACS Med Chem Lett 5: 304-8 (2014)
Article DOI: 10.1021/ml400373j BindingDB Entry DOI: 10.7270/Q2CN75F4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469 |
Eur J Med Chem 143: 123-136 (2018)
Article DOI: 10.1016/j.ejmech.2017.11.008 BindingDB Entry DOI: 10.7270/Q2154KKT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | 25 |
KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY
US Patent
| Assay Description In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ... |
US Patent US9199944 (2015)
BindingDB Entry DOI: 10.7270/Q2J96558 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM179803
(3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pi...)Show SMILES CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) | PDB
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| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | 25 |
KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY
US Patent
| Assay Description A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme... |
US Patent US10053458 (2018)
BindingDB Entry DOI: 10.7270/Q2ZS2ZH9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Nucleophosmin
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lyon
Curated by ChEMBL
| Assay Description Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporatio... |
Bioorg Med Chem 22: 1303-12 (2014)
Article DOI: 10.1016/j.bmc.2014.01.007 BindingDB Entry DOI: 10.7270/Q2NZ894Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenzhen TargetRx, Inc.
US Patent
| Assay Description The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their... |
US Patent US10543199 (2020)
BindingDB Entry DOI: 10.7270/Q25Q4ZH7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay |
J Med Chem 58: 9296-9308 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01136 BindingDB Entry DOI: 10.7270/Q2BC42J1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK R1275Q mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK T1151M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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Similars
| PDB Article PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human wild type EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 1170-87 (2014)
Article DOI: 10.1021/jm401805h BindingDB Entry DOI: 10.7270/Q29C6ZX5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Medical University
Curated by ChEMBL
| Assay Description Inhibition of NPM-fused ALK phosphorylation (unknown origin) expressed in human karpas 299 cells after 90 mins by Sandwich-ELISA |
ACS Med Chem Lett 4: 806-10 (2013)
Article DOI: 10.1021/ml400203d BindingDB Entry DOI: 10.7270/Q2V1268J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [C1156Y]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM179803
(3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pi...)Show SMILES CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) | PDB MMDB
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| PDB Article PubMed
| n/a | n/a | 133 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 148 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK L1152R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by ChEMBL
| Assay Description Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay |
J Med Chem 56: 5675-90 (2014)
Article DOI: 10.1021/jm400402q BindingDB Entry DOI: 10.7270/Q2G1627J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK F1174L mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK F1174L mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 188 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of ALK |
ACS Med Chem Lett 2: 379-384 (2011)
Article DOI: 10.1021/ml200002a BindingDB Entry DOI: 10.7270/Q2P55P0Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM179803
(3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pi...)Show SMILES CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) | PDB MMDB
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| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY
US Patent
| |
US Patent US10053458 (2018)
BindingDB Entry DOI: 10.7270/Q2ZS2ZH9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB MMDB
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| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | 25 |
KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY
US Patent
| Assay Description In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ... |
US Patent US9199944 (2015)
BindingDB Entry DOI: 10.7270/Q2J96558 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor [L1196M]
(317/320 > 99%)† (Homo sapiens (Human)) | BDBM179803
(3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(pi...)Show SMILES CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) | PDB MMDB
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| n/a | n/a | 337 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Tianjin University of Science and Technology
| Assay Description The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H... |
Bioorg Chem 65: 146-58 (2016)
Article DOI: 10.1016/j.bioorg.2016.02.009 BindingDB Entry DOI: 10.7270/Q2VT1QVX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 353 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK S1206Y mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 355 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 478 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK C1156Y mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 478 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK C1156Y mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of 6xHis-tagged NPM-ALK using biotinylated-poly(GT) peptide as substrate after 60 mins |
Bioorg Med Chem Lett 21: 4592-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.103 BindingDB Entry DOI: 10.7270/Q2N87B4V |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 605 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK G1269A mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 605 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK G1269A mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 626 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK S1206Y mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 626 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK S1206Y mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 843 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 843 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 972 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA |
Eur J Med Chem 105: 39-56 (2015)
Article DOI: 10.1016/j.ejmech.2015.10.005 BindingDB Entry DOI: 10.7270/Q2BV7KM3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 1.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK L1152R mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 1.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK L1152R mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK G1202R mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK G1202R mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lyon
Curated by ChEMBL
| Assay Description Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFR... |
Bioorg Med Chem 22: 1303-12 (2014)
Article DOI: 10.1016/j.bmc.2014.01.007 BindingDB Entry DOI: 10.7270/Q2NZ894Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor/Echinoderm microtubule-associated protein-like 4
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 3.04E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Taibah University
Curated by ChEMBL
| Assay Description Inhibition of wild type EML4/ALK 1151Tins mutant (unknown origin) expressed in NIH/3T3 cells |
Eur J Med Chem 134: 348-356 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.032 BindingDB Entry DOI: 10.7270/Q2154KR2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 3.04E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human EML4-fused ALK 1151Tins mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA |
J Med Chem 57: 4720-44 (2014)
Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | >9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica (SIMM)
Curated by ChEMBL
| Assay Description Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA |
Eur J Med Chem 144: 386-397 (2018)
Article DOI: 10.1016/j.ejmech.2017.12.060 BindingDB Entry DOI: 10.7270/Q2M90C70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | 3.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mob... |
Eur J Med Chem 158: 322-333 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.012 BindingDB Entry DOI: 10.7270/Q23R0WJ2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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Patents
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| PDB Article PubMed
| n/a | n/a | 3.80E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system aft... |
Eur J Med Chem 158: 322-333 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.012 BindingDB Entry DOI: 10.7270/Q23R0WJ2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | >1.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human N-terminal GST-tagged ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system aft... |
Eur J Med Chem 158: 322-333 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.012 BindingDB Entry DOI: 10.7270/Q23R0WJ2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 575 | n/a | n/a | n/a | n/a |
Universit£ de Lyon
Curated by ChEMBL
| Assay Description Competitive inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using... |
Bioorg Med Chem 22: 1303-12 (2014)
Article DOI: 10.1016/j.bmc.2014.01.007 BindingDB Entry DOI: 10.7270/Q2NZ894Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.04E+3 | n/a | n/a | n/a | n/a |
Universit£ de Lyon
Curated by ChEMBL
| Assay Description Competitive inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using... |
Bioorg Med Chem 22: 1303-12 (2014)
Article DOI: 10.1016/j.bmc.2014.01.007 BindingDB Entry DOI: 10.7270/Q2NZ894Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.28E+4 | n/a | n/a | n/a | n/a |
Universit£ de Lyon
Curated by ChEMBL
| Assay Description Competitive inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using... |
Bioorg Med Chem 22: 1303-12 (2014)
Article DOI: 10.1016/j.bmc.2014.01.007 BindingDB Entry DOI: 10.7270/Q2NZ894Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| PDB Article PubMed
| n/a | n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a |
Ambit Biosciences
Curated by ChEMBL
| Assay Description Binding constant for ALK kinase domain |
Nat Biotechnol 29: 1046-51 (2011)
Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | n/a | 0.0355 | n/a | n/a | n/a |
National Health Research Institutes
Curated by ChEMBL
| Assay Description Binding affinity to human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells assessed as dissociation rate constant by s... |
J Med Chem 59: 3906-19 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00106 BindingDB Entry DOI: 10.7270/Q2Z03B2G |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
ALK tyrosine kinase receptor
(318/320 > 99%)† (Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to ALK (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |