< Back to small molecule database

BDBM50322805

E3L052597
Internal ID: BDB052597
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052597/BDB052597.sdf
Basic Properties
Compound ID
E3L052597
Internal ID
BDB052597
Molecular formula
C23H19N5O
Molecular weight
381.439000
Exact mass
381.158960
XLogP
4.9345
TPSA
79.6300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 296.00000000 nM
1 activity record(s) imported
InChIKey
ZESPBXOCDIADDX-UHFFFAOYSA-N
SMILES
c1ccc(-c2oc3ncnc(NCCc4cnc[nH]4)c3c2-c2ccccc2)cc1
Aliases
BDBM50322805 (preferred) (5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-[2-(1H-imidazol-4-yl)-ethyl]amine (source_name) BDBM50322805 (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:BDBM50322805 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322805 Open - 10.1021/jm1000198 PMID: 20550212
PubChem CID46855041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2oc3ncnc(NCCc4cnc[nH]4)c3c2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052597/BDB052597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052597/BDB052597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052597/BDB052597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052597/BDB052597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052597/BDB052597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50322805 IC50 296 nM Moderate DOI: 10.1021/jm1000198
PMID: 20550212 		1