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BDBM50322802

E3L052594
Internal ID: BDB052594
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052594/BDB052594.sdf
Basic Properties
Compound ID
E3L052594
Internal ID
BDB052594
Molecular formula
C24H21N5O
Molecular weight
395.466000
Exact mass
395.174610
XLogP
5.2555
TPSA
68.7700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 3311.00000000 nM
1 activity record(s) imported
InChIKey
UVMQBLBLZBFRRF-UHFFFAOYSA-N
SMILES
c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
Aliases
BDBM50322802 (preferred) (5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-(3-imidazol-1-ylpropyl)-amine (source_name) BDBM50322802 (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:BDBM50322802 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322802 Open - 10.1021/jm1000198 PMID: 20550212
PubChem CID3241232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052594/BDB052594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052594/BDB052594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052594/BDB052594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052594/BDB052594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052594/BDB052594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50322802 IC50 3311 nM Low DOI: 10.1021/jm1000198
PMID: 20550212 		1