BDBM50362781 1256580-46-7::AF802::Alecensa::Alectinib::CH5424802::CHEMBL1738797::US9126931, 366
SMILES: CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
InChI Key: InChIKey=KDGFLJKFZUIJMX-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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ALK tyrosine kinase receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Seiyaku Kabushiki Kaisha US Patent | Assay Description ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the dete... | US Patent US9126931 (2015) BindingDB Entry DOI: 10.7270/Q22J69N8 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences Curated by ChEMBL | Assay Description Inhibition of wild type recombinant human RET using Biotin-EGPWLEEEEEAYGWMDF as substrate incubated for 60 mins by TR-FRET assay | Eur J Med Chem 118: 244-9 (2016) Article DOI: 10.1016/j.ejmech.2016.04.046 BindingDB Entry DOI: 10.7270/Q2Q81G02 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
ALK tyrosine kinase receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences Curated by ChEMBL | Assay Description Inhibition of ALK expressed in human NCI-H3122 cells assessed as cell growth inhibition after 72 hrs by SRB/CCK-8 assay | Eur J Med Chem 118: 244-9 (2016) Article DOI: 10.1016/j.ejmech.2016.04.046 BindingDB Entry DOI: 10.7270/Q2Q81G02 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Hepatocyte growth factor receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co. Ltd Curated by ChEMBL | Assay Description Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP | Bioorg Med Chem 20: 1271-80 (2012) Article DOI: 10.1016/j.bmc.2011.12.021 BindingDB Entry DOI: 10.7270/Q23B60KW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mast/stem cell growth factor receptor Kit (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co. Ltd Curated by ChEMBL | Assay Description Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP | Bioorg Med Chem 20: 1271-80 (2012) Article DOI: 10.1016/j.bmc.2011.12.021 BindingDB Entry DOI: 10.7270/Q23B60KW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co. Ltd Curated by ChEMBL | Assay Description Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP | Bioorg Med Chem 20: 1271-80 (2012) Article DOI: 10.1016/j.bmc.2011.12.021 BindingDB Entry DOI: 10.7270/Q23B60KW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
EML4-ALK (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 2 | 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) | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | KEGG UniProtKB/SwissProt GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Ocean University of China Curated by ChEMBL | Assay Description Inhibition of human ERG | Bioorg Med Chem Lett 26: 5399-5402 (2016) Article DOI: 10.1016/j.bmcl.2016.10.039 BindingDB Entry DOI: 10.7270/Q22809JW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PubMed | 2.00E+3 | 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 ROS1 L2026M mutant (unknown origin) | Eur J Med Chem 134: 348-356 (2017) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PubMed | >3.00E+3 | 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 ROS1 G2032R mutant (unknown origin) | Eur J Med Chem 134: 348-356 (2017) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PubMed | 2.40E+3 | 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 wild type ROS1 (unknown origin) | Eur J Med Chem 134: 348-356 (2017) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
ALK tyrosine kinase receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 15 | 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) | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
ALK tyrosine kinase receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 12 | 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) | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
ALK tyrosine kinase receptor (Homo sapiens (Human)) | BDBM50362781![]() (1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co. Ltd Curated by ChEMBL | Assay Description Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP | Bioorg Med Chem 20: 1271-80 (2012) Article DOI: 10.1016/j.bmc.2011.12.021 BindingDB Entry DOI: 10.7270/Q23B60KW | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |