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BDBM36471

E3L001957
Internal ID: BDB001957
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001957/BDB001957.sdf
Basic Properties
Compound ID
E3L001957
Internal ID
BDB001957
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
3.8683
TPSA
96.8800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
NHMHDVJUUYELRQ-UHFFFAOYSA-N
SMILES
CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1
Aliases
BDBM36471 (preferred) N2-(2-Methoxyphenethyl)-N4-methyl-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine (source_name) BDBM36471 (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:BDBM36471 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36471 Open - 10.1038/nchembio.211 PMID: 19648931
PubChem CID24767924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001957/BDB001957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001957/BDB001957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001957/BDB001957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001957/BDB001957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001957/BDB001957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36471 IC50 5100 nM Low DOI: 10.1038/nchembio.211
PMID: 19648931 		1