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BDBM50266187

E3L050356
Internal ID: BDB050356
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050356/BDB050356.sdf
Basic Properties
Compound ID
E3L050356
Internal ID
BDB050356
Molecular formula
C27H20N6O2
Molecular weight
460.497000
Exact mass
460.164774
XLogP
6.4106
TPSA
97.9900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 141.00000000 nM
1 activity record(s) imported
InChIKey
JDNWHCLQTRJTAJ-UHFFFAOYSA-N
SMILES
CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1
Aliases
BDBM50266187 (preferred) N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)benzo[d]oxazol-2-amine (source_name) BDBM50266187 (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:BDBM50266187 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266187 Open - 10.1021/jm100301x PMID: 20459125
PubChem CID24983254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050356/BDB050356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050356/BDB050356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050356/BDB050356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050356/BDB050356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050356/BDB050356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50266187 IC50 141 nM Moderate DOI: 10.1021/jm100301x
PMID: 20459125 		1