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BDBM50322806

E3L052598
Internal ID: BDB052598
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052598/BDB052598.sdf
Basic Properties
Compound ID
E3L052598
Internal ID
BDB052598
Molecular formula
C23H21N3O3
Molecular weight
387.439000
Exact mass
387.158292
XLogP
4.9219
TPSA
77.2500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 796.00000000 nM
1 activity record(s) imported
InChIKey
DYFZERNFYWXNIZ-UHFFFAOYSA-N
SMILES
CCOC(=O)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
Aliases
BDBM50322806 (preferred) 3-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)propionic Acid Ethyl Ester (source_name) BDBM50322806 (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:BDBM50322806 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322806 Open - 10.1021/jm1000198 PMID: 20550212
PubChem CID46855042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052598/BDB052598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052598/BDB052598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052598/BDB052598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052598/BDB052598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052598/BDB052598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50322806 IC50 796 nM Moderate DOI: 10.1021/jm1000198
PMID: 20550212 		1