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BDBM50235816

E3L049243
Internal ID: BDB049243
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049243/BDB049243.sdf
Basic Properties
Compound ID
E3L049243
Internal ID
BDB049243
Molecular formula
C19H18F3N5O3
Molecular weight
421.379000
Exact mass
421.136174
XLogP
4.1444
TPSA
101.3100
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4050.00000000 nM
1 activity record(s) imported
InChIKey
IGRYEDIMNMEBBU-UHFFFAOYSA-N
SMILES
CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
Aliases
BDBM50235816 (preferred) 5,5-dimethyl-8-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-1H-4,1-benzoxazepin-2-one (source_name) BDBM50235816 (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:BDBM50235816 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235816 Open - 10.1016/j.bmcl.2016.09.077 PMID: 27789138
PubChem CID137634241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049243/BDB049243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049243/BDB049243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049243/BDB049243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049243/BDB049243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049243/BDB049243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50235816 IC50 4050 nM Low DOI: 10.1016/j.bmcl.2016.09.077
PMID: 27789138 		1