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BDBM50306684

E3L051695
Internal ID: BDB051695
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051695/BDB051695.sdf
Basic Properties
Compound ID
E3L051695
Internal ID
BDB051695
Molecular formula
C21H17Cl2FN2O2
Molecular weight
419.283000
Exact mass
418.065111
XLogP
5.4095
TPSA
65.2100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
QACCVOJRKKIYFM-SFNBMPIDSA-N
SMILES
C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
Aliases
BDBM50306684 (preferred) 2-(6-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinolin-3-yl)cyclopropanecarboxamide (source_name) BDBM50306684 (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:BDBM50306684 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306684 Open - 10.1016/j.bmcl.2009.12.109 PMID: 20093027
PubChem CID46232556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051695/BDB051695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051695/BDB051695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051695/BDB051695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051695/BDB051695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051695/BDB051695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50306684 IC50 22000 nM Low DOI: 10.1016/j.bmcl.2009.12.109
PMID: 20093027 		1