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Osimertinib

E3L044658
Internal ID: BDB044658
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB044658/BDB044658.sdf
Basic Properties
Compound ID
E3L044658
Internal ID
BDB044658
Molecular formula
C28H33N7O2
Molecular weight
499.619000
Exact mass
499.269573
XLogP
4.5098
TPSA
87.5500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 1748.00000000 nM
1 activity record(s) imported
InChIKey
DUYJMQONPNNFPI-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
Aliases
BDBM50029668 (preferred) Osimertinib (source_name) BDBM50029668 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HC35 EML4;C2orf2;EMAPL4
Echinoderm microtubule-associated protein-like 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50029668 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029668 Open - 10.1016/j.ejmech.2017.04.079 PMID: 28528303
PubChem CID71496458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044658/BDB044658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044658/BDB044658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044658/BDB044658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044658/BDB044658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044658/BDB044658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50029668 EC50 1748 nM Low DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1