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BDBM50235015

E3L049204
Internal ID: BDB049204
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049204/BDB049204.sdf
Basic Properties
Compound ID
E3L049204
Internal ID
BDB049204
Molecular formula
C29H27F3N6O2
Molecular weight
548.569000
Exact mass
548.214759
XLogP
5.1231
TPSA
90.6800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NQRIOYUQXAMKEV-UHFFFAOYSA-N
SMILES
CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(C(F)(F)F)c5)c4)cnc3c2)cn1
Aliases
BDBM50235015 (preferred) 4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzamide (source_name) BDBM50235015 (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:BDBM50235015 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235015 Open - 10.1016/j.ejmech.2016.12.026 PMID: 28039836
PubChem CID137644537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(C(F)(F)F)c5)c4)cnc3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049204/BDB049204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049204/BDB049204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049204/BDB049204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049204/BDB049204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049204/BDB049204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50235015 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.12.026
PMID: 28039836 		1