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2-((5,6-Diphenylfuro(2,3-D)pyrimidin-4-YL)amino)ethanol

E3L000223
Internal ID: BDB000223
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000223/BDB000223.sdf
Basic Properties
Compound ID
E3L000223
Internal ID
BDB000223
Molecular formula
C20H17N3O2
Molecular weight
331.375000
Exact mass
331.132077
XLogP
3.9610
TPSA
71.1800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 273.00000000 nM
2 activity record(s) imported
InChIKey
UQHINZSKNAAVOZ-UHFFFAOYSA-N
SMILES
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
Aliases
BDBM14800 (preferred) 2-((5,6-Diphenylfuro(2,3-D)pyrimidin-4-YL)amino)ethanol (source_name) BDBM14800 (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:BDBM14800 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM14800 Open - 10.1021/jm1000198; 10.1021/jm4006059 PMID: 20550212; 23808327
PubChem CID1587957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000223/BDB000223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000223/BDB000223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000223/BDB000223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000223/BDB000223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000223/BDB000223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM14800 IC50 273 nM Moderate DOI: 10.1021/jm4006059
PMID: 23808327 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM14800 IC50 309 nM Moderate DOI: 10.1021/jm1000198
PMID: 20550212 		1