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(R)-6-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinoline

E3L051694
Internal ID: BDB051694
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051694/BDB051694.sdf
Basic Properties
Compound ID
E3L051694
Internal ID
BDB051694
Molecular formula
C17H12Cl2FNO
Molecular weight
336.193000
Exact mass
335.027998
XLogP
5.8207
TPSA
22.1200
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DORFEDMRVQLEQT-SNVBAGLBSA-N
SMILES
C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
Aliases
BDBM50306683 (preferred) (R)-6-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinoline (source_name) BDBM50306683 (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:BDBM50306683 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306683 Open - 10.1016/j.bmcl.2009.12.109 PMID: 20093027
PubChem CID46232443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051694/BDB051694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051694/BDB051694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051694/BDB051694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051694/BDB051694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051694/BDB051694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50306683 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2009.12.109
PMID: 20093027 		1