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BDBM36465

E3L001951
Internal ID: BDB001951
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001951/BDB001951.sdf
Basic Properties
Compound ID
E3L001951
Internal ID
BDB001951
Molecular formula
C27H35N9O2
Molecular weight
517.638000
Exact mass
517.291371
XLogP
3.1559
TPSA
146.9700
HBA / HBD
9 / 4
Rotatable bonds
14
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3800.00000000 nM
1 activity record(s) imported
InChIKey
AXSIEBLMJCMGJS-UHFFFAOYSA-N
SMILES
CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
Aliases
BDBM36465 (preferred) 2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (source_name) BDBM36465 (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:BDBM36465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36465 Open - 10.1038/nchembio.211 PMID: 19648931
PubChem CID23729140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001951/BDB001951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001951/BDB001951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001951/BDB001951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001951/BDB001951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001951/BDB001951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36465 IC50 3800 nM Low DOI: 10.1038/nchembio.211
PMID: 19648931 		1