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BDBM36469

E3L001955
Internal ID: BDB001955
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001955/BDB001955.sdf
Basic Properties
Compound ID
E3L001955
Internal ID
BDB001955
Molecular formula
C28H26FN7O
Molecular weight
495.562000
Exact mass
495.218287
XLogP
6.0177
TPSA
96.8800
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
BRDWCYGHHLRMJE-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
Aliases
BDBM36469 (preferred) N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorophenethyl)-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine (source_name) BDBM36469 (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:BDBM36469 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36469 Open - 10.1038/nchembio.211 PMID: 19648931
PubChem CID42640799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001955/BDB001955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001955/BDB001955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001955/BDB001955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001955/BDB001955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001955/BDB001955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36469 IC50 2100 nM Low DOI: 10.1038/nchembio.211
PMID: 19648931 		1