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BDBM50306677

E3L051692
Internal ID: BDB051692
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051692/BDB051692.sdf
Basic Properties
Compound ID
E3L051692
Internal ID
BDB051692
Molecular formula
C20H15Cl2FN2O2
Molecular weight
405.256000
Exact mass
404.049461
XLogP
5.3192
TPSA
65.2100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
OIOZTIQUNWLFQV-HVUAZKLTSA-N
SMILES
C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
Aliases
BDBM50306677 (preferred) (R)-3-(6-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinolin-3-yl)acrylamide (source_name) BDBM50306677 (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:BDBM50306677 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306677 Open - 10.1016/j.bmcl.2009.12.109 PMID: 20093027
PubChem CID46232555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051692/BDB051692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051692/BDB051692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051692/BDB051692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051692/BDB051692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051692/BDB051692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50306677 IC50 6400 nM Low DOI: 10.1016/j.bmcl.2009.12.109
PMID: 20093027 		1