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Entrectinib

E3L007080
Internal ID: BDB007080
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007080/BDB007080.sdf
Basic Properties
Compound ID
E3L007080
Internal ID
BDB007080
Molecular formula
C31H34F2N6O2
Molecular weight
560.649000
Exact mass
560.271131
XLogP
5.0269
TPSA
85.5200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 215.00000000 nM
1 activity record(s) imported
InChIKey
HAYYBYPASCDWEQ-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
Aliases
BDBM158154 (preferred) Entrectinib (source_name) BDBM158154 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM158154 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM158154 Open - 10.1021/acs.jmedchem.6b00064 PMID: 27003761
PubChem CID25141092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007080/BDB007080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007080/BDB007080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007080/BDB007080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007080/BDB007080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007080/BDB007080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM158154 IC50 215 nM Moderate DOI: 10.1021/acs.jmedchem.6b00064
PMID: 27003761 		1