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BDBM50385919

E3L054744
Internal ID: BDB054744
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054744/BDB054744.sdf
Basic Properties
Compound ID
E3L054744
Internal ID
BDB054744
Molecular formula
C30H29F3N4O2
Molecular weight
534.582000
Exact mass
534.224261
XLogP
6.3171
TPSA
94.4700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 7930.00000000 nM
1 activity record(s) imported
InChIKey
KPYFHKXGOZSVEX-UHFFFAOYSA-N
SMILES
CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
Aliases
BDBM50385919 (preferred) 4-[2-Amino-5-[4-[(dimethylamino)methyl]phenyl]-3-pyridinyl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (source_name) BDBM50385919 (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:BDBM50385919 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385919 Open - 10.1021/jm201683b PMID: 22404346
PubChem CID57386803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054744/BDB054744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054744/BDB054744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054744/BDB054744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054744/BDB054744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054744/BDB054744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50385919 IC50 7930 nM Low DOI: 10.1021/jm201683b
PMID: 22404346 		1