< Back to small molecule database

BDBM84649

E3L003750
Internal ID: BDB003750
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003750/BDB003750.sdf
Basic Properties
Compound ID
E3L003750
Internal ID
BDB003750
Molecular formula
C18H17N3O2
Molecular weight
307.353000
Exact mass
307.132077
XLogP
3.0539
TPSA
71.1800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
RXMATXXHYMCLLO-UHFFFAOYSA-N
SMILES
CC(C)Nc1nc(-c2ccco2)nc2ccc(C#CCO)cc12
Aliases
BDBM84649 (preferred) 3-[2-(Furan-2-yl)-4-(propan-2-ylamino)quinazolin-6-yl]prop-2-yn-1-ol (source_name) BDBM84649 (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:BDBM84649 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84649 Open - 10.1002/cbic.200800600 PMID: 19199284
PubChem CID46843405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1nc(-c2ccco2)nc2ccc(C#CCO)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003750/BDB003750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003750/BDB003750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003750/BDB003750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003750/BDB003750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003750/BDB003750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM84649 IC50 2700 nM Low DOI: 10.1002/cbic.200800600
PMID: 19199284 		1