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BDBM635492

E3L031687
Internal ID: BDB031687
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031687/BDB031687.sdf
Basic Properties
Compound ID
E3L031687
Internal ID
BDB031687
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 16000.00000000 nM
2 activity record(s) imported
InChIKey
WDVLOKNHMBINOL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
Aliases
BDBM635492 (preferred) N-phenyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide (source_name) BDBM635492 (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:BDBM635492 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635492 Open - 10.7270/Q2CC15F3; 10.7270/Q2K078D7
PubChem CID169551440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031687/BDB031687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031687/BDB031687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031687/BDB031687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031687/BDB031687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031687/BDB031687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635492 Kd 16000 nM Low DOI: 10.7270/Q2K078D7 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635492 Kd 16000 nM Low DOI: 10.7270/Q2CC15F3 1