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BDBM50251960

E3L049935
Internal ID: BDB049935
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049935/BDB049935.sdf
Basic Properties
Compound ID
E3L049935
Internal ID
BDB049935
Molecular formula
C22H29N7O2
Molecular weight
423.521000
Exact mass
423.238273
XLogP
3.4938
TPSA
124.6900
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
WOYITRCGMUXUDE-UHFFFAOYSA-N
SMILES
CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3nc[nH]c23)c1
Aliases
BDBM50251960 (preferred) N-butyl-3-((6-(9H-purin-6-ylamino)hexanoyl)amino)benzamide (source_name) BDBM50251960 (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:BDBM50251960 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251960 Open - 10.1016/j.bmcl.2008.06.011 PMID: 18579375
PubChem CID24893974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3nc[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049935/BDB049935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049935/BDB049935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049935/BDB049935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049935/BDB049935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049935/BDB049935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50251960 IC50 2900 nM Low DOI: 10.1016/j.bmcl.2008.06.011
PMID: 18579375 		1