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BDBM50194671

E3L048101
Internal ID: BDB048101
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048101/BDB048101.sdf
Basic Properties
Compound ID
E3L048101
Internal ID
BDB048101
Molecular formula
C30H30F3N5O2
Molecular weight
549.597000
Exact mass
549.235160
XLogP
6.3910
TPSA
79.3800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
DGUSFVFTIHATAT-UHFFFAOYSA-N
SMILES
CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
Aliases
BDBM50194671 (preferred) 4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide (source_name) BDBM50194671 (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:BDBM50194671 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194671 Open - 10.1021/jm0605482 PMID: 16970394
PubChem CID16086104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048101/BDB048101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048101/BDB048101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048101/BDB048101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048101/BDB048101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048101/BDB048101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50194671 IC50 >5000 nM Low DOI: 10.1021/jm0605482
PMID: 16970394 		1