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BDBM50322811

E3L052603
Internal ID: BDB052603
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052603/BDB052603.sdf
Basic Properties
Compound ID
E3L052603
Internal ID
BDB052603
Molecular formula
C25H23N3O4
Molecular weight
429.476000
Exact mass
429.168856
XLogP
4.8703
TPSA
78.6400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 827.00000000 nM
1 activity record(s) imported
InChIKey
OIPPCKROLJKWIL-UHFFFAOYSA-N
SMILES
COC1C=CC(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)(OC)O1
Aliases
BDBM50322811 (preferred) N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine (source_name) BDBM50322811 (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:BDBM50322811 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322811 Open - 10.1021/jm1000198 PMID: 20550212
PubChem CID46855195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1C=CC(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)(OC)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052603/BDB052603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052603/BDB052603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052603/BDB052603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052603/BDB052603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052603/BDB052603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50322811 IC50 827 nM Moderate DOI: 10.1021/jm1000198
PMID: 20550212 		1