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Ceritinib

E3L056122
Internal ID: BDB056122
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB056122/BDB056122.sdf
Basic Properties
Compound ID
E3L056122
Internal ID
BDB056122
Molecular formula
C28H36ClN5O3S
Molecular weight
558.148000
Exact mass
557.222739
XLogP
6.3619
TPSA
105.2400
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 26.00000000 nM
4 activity record(s) imported
InChIKey
VERWOWGGCGHDQE-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
Aliases
BDBM50436850 (preferred) Ceritinib (source_name) BDBM50436850 (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:BDBM50436850 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436850 Open - 10.1021/acs.jmedchem.5b01136; 10.1016/j.ejmech.2017.04.079 PMID: 26568289; 28528303
PubChem CID57379345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056122/BDB056122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056122/BDB056122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056122/BDB056122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056122/BDB056122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056122/BDB056122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50436850 IC50 41 nM High DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50436850 EC50 4440 nM Low DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50436850 EC50 26 nM High DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50436850 EC50 190 nM Moderate DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1