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BDBM4626

E3L000027
Internal ID: BDB000027
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000027/BDB000027.sdf
Basic Properties
Compound ID
E3L000027
Internal ID
BDB000027
Molecular formula
C16H13ClFN3O2
Molecular weight
333.750000
Exact mass
333.068033
XLogP
4.1831
TPSA
56.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
VOPNWXZDJKCCRE-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
Aliases
BDBM4626 (preferred) N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine (source_name) BDBM4626 (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:BDBM4626 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4626 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID5329009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000027/BDB000027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000027/BDB000027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000027/BDB000027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000027/BDB000027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000027/BDB000027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM4626 IC50 6500 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1