< Back to small molecule database

BDBM635490

E3L031685
Internal ID: BDB031685
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031685/BDB031685.sdf
Basic Properties
Compound ID
E3L031685
Internal ID
BDB031685
Molecular formula
C19H15N5O
Molecular weight
329.363000
Exact mass
329.127660
XLogP
3.9538
TPSA
82.7000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
OHEAMFYXJIKCRE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
Aliases
BDBM635490 (preferred) N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]benzamide (source_name) BDBM635490 (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:BDBM635490 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635490 Open - 10.7270/Q2CC15F3; 10.7270/Q2K078D7
PubChem CID162624281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031685/BDB031685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031685/BDB031685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031685/BDB031685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031685/BDB031685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031685/BDB031685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635490 Kd 1600 nM Low DOI: 10.7270/Q2K078D7 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635490 Kd 1600 nM Low DOI: 10.7270/Q2CC15F3 1