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Alectinib

E3L054041
Internal ID: BDB054041
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB054041/BDB054041.sdf
Basic Properties
Compound ID
E3L054041
Internal ID
BDB054041
Molecular formula
C30H34N4O2
Molecular weight
482.628000
Exact mass
482.268176
XLogP
4.7733
TPSA
72.3600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
KDGFLJKFZUIJMX-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50362781 (preferred) Alectinib (source_name) BDBM50362781 (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:BDBM50362781 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362781 Open - 10.1021/acs.jmedchem.5b01136; 10.1021/acs.jmedchem.9b00446 PMID: 26568289; 31419130
PubChem CID49806720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054041/BDB054041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054041/BDB054041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054041/BDB054041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054041/BDB054041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054041/BDB054041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50362781 IC50 4.5 nM Very high DOI: 10.1021/acs.jmedchem.9b00446
PMID: 31419130 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50362781 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1