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BDBM50194668

E3L048100
Internal ID: BDB048100
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048100/BDB048100.sdf
Basic Properties
Compound ID
E3L048100
Internal ID
BDB048100
Molecular formula
C29H28F3N5O2
Molecular weight
535.570000
Exact mass
535.219510
XLogP
5.6204
TPSA
79.3800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
DVRSTRMZTAPMKO-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
Aliases
BDBM50194668 (preferred) 4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide (source_name) BDBM50194668 (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:BDBM50194668 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194668 Open - 10.1021/jm0605482 PMID: 16970394
PubChem CID16086114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048100/BDB048100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048100/BDB048100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048100/BDB048100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048100/BDB048100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048100/BDB048100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50194668 IC50 >5000 nM Low DOI: 10.1021/jm0605482
PMID: 16970394 		1