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BDBM50602926

E3L062533
Internal ID: BDB062533
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062533/BDB062533.sdf
Basic Properties
Compound ID
E3L062533
Internal ID
BDB062533
Molecular formula
C19H16N4O
Molecular weight
316.364000
Exact mass
316.132411
XLogP
4.2805
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
Kd > 30000.00000000 nM
2 activity record(s) imported
InChIKey
GSVSRJBZRJBGOQ-UHFFFAOYSA-N
SMILES
c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
Aliases
BDBM50602926 (preferred) N-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50602926 (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:BDBM50602926 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602926 Open - 10.7270/Q2CC15F3; 10.7270/Q2K078D7
PubChem CID139832427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062533/BDB062533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062533/BDB062533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062533/BDB062533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062533/BDB062533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062533/BDB062533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50602926 Kd >30000 nM Low DOI: 10.7270/Q2K078D7 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50602926 Kd >30000 nM Low DOI: 10.7270/Q2CC15F3 1