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BDBM36466

E3L001952
Internal ID: BDB001952
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001952/BDB001952.sdf
Basic Properties
Compound ID
E3L001952
Internal ID
BDB001952
Molecular formula
C26H34N8O
Molecular weight
474.613000
Exact mass
474.285558
XLogP
4.3020
TPSA
103.8800
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
VQXIMOSNRRZCHV-UHFFFAOYSA-N
SMILES
CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1
Aliases
BDBM36466 (preferred) N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine (source_name) BDBM36466 (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:BDBM36466 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36466 Open - 10.1038/nchembio.211 PMID: 19648931
PubChem CID24767906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001952/BDB001952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001952/BDB001952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001952/BDB001952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001952/BDB001952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001952/BDB001952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36466 IC50 1200 nM Low DOI: 10.1038/nchembio.211
PMID: 19648931 		1