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BDBM50157879

E3L047038
Internal ID: BDB047038
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047038/BDB047038.sdf
Basic Properties
Compound ID
E3L047038
Internal ID
BDB047038
Molecular formula
C27H29N5O
Molecular weight
439.563000
Exact mass
439.237211
XLogP
4.9163
TPSA
69.2000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AECDBHGVIIRMOI-GRGXKFILSA-N
SMILES
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
Aliases
BDBM50157879 (preferred) BDBM50157879 (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:BDBM50157879 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157879 Open - 10.1016/j.bmcl.2016.02.075 PMID: 26951753
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047038/BDB047038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047038/BDB047038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047038/BDB047038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047038/BDB047038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047038/BDB047038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50157879 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2016.02.075
PMID: 26951753 		1