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BDBM50384888

E3L054699
Internal ID: BDB054699
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054699/BDB054699.sdf
Basic Properties
Compound ID
E3L054699
Internal ID
BDB054699
Molecular formula
C23H20ClN7O3
Molecular weight
477.912000
Exact mass
477.131615
XLogP
3.8870
TPSA
141.0800
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
PRTPANUTPYMUDM-UHFFFAOYSA-N
SMILES
C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
Aliases
BDBM50384888 (preferred) N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (source_name) BDBM50384888 (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:BDBM50384888 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384888 Open - 10.1021/jm201758g PMID: 22372864
PubChem CID53341082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054699/BDB054699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054699/BDB054699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054699/BDB054699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054699/BDB054699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054699/BDB054699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384888 IC50 >3000 nM Low DOI: 10.1021/jm201758g
PMID: 22372864 		1