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BDBM84650

E3L003751
Internal ID: BDB003751
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003751/BDB003751.sdf
Basic Properties
Compound ID
E3L003751
Internal ID
BDB003751
Molecular formula
C20H23N3O2
Molecular weight
337.423000
Exact mass
337.179027
XLogP
4.4942
TPSA
71.1800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
INWQHHRLNZWEFG-UHFFFAOYSA-N
SMILES
CC(C)Nc1nc(-c2ccco2)nc2ccc(C=CC(C)(C)O)cc12
Aliases
BDBM84650 (preferred) 4-[2-(Furan-2-yl)-4-(propan-2-ylamino)quinazolin-6-yl]-2-methylbut-3-en-2-ol (source_name) BDBM84650 (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:BDBM84650 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84650 Open - 10.1002/cbic.200800600 PMID: 19199284
PubChem CID57339806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1nc(-c2ccco2)nc2ccc(C=CC(C)(C)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003751/BDB003751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003751/BDB003751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003751/BDB003751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003751/BDB003751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003751/BDB003751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM84650 IC50 1900 nM Low DOI: 10.1002/cbic.200800600
PMID: 19199284 		1