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BDBM50252727

E3L049944
Internal ID: BDB049944
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049944/BDB049944.sdf
Basic Properties
Compound ID
E3L049944
Internal ID
BDB049944
Molecular formula
C22H23BrN4O4
Molecular weight
487.354000
Exact mass
486.090267
XLogP
2.2437
TPSA
106.4200
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
RWKFWKPIQLFUQP-OQBIKMBDSA-N
SMILES
CN(CCO/N=C1/C(=C2/C(=O)Nc3cc(Br)ccc32)Nc2ccccc21)CC(O)CO
Aliases
BDBM50252727 (preferred) BDBM50252727 (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:BDBM50252727 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252727 Open - 10.1021/acs.jnatprod.6b00285 PMID: 27726390
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCO/N=C1/C(=C2/C(=O)Nc3cc(Br)ccc32)Nc2ccccc21)CC(O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049944/BDB049944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049944/BDB049944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049944/BDB049944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049944/BDB049944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049944/BDB049944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50252727 IC50 42 nM High DOI: 10.1021/acs.jnatprod.6b00285
PMID: 27726390 		2 source records