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BDBM50252978

E3L049957
Internal ID: BDB049957
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049957/BDB049957.sdf
Basic Properties
Compound ID
E3L049957
Internal ID
BDB049957
Molecular formula
C22H21BrN4O2
Molecular weight
453.340000
Exact mass
452.084788
XLogP
4.0545
TPSA
65.9600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
KNGAOBKKLCKYNZ-OQBIKMBDSA-N
SMILES
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
Aliases
BDBM50252978 (preferred) BDBM50252978 (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:BDBM50252978 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252978 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 O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049957/BDB049957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049957/BDB049957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049957/BDB049957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049957/BDB049957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049957/BDB049957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50252978 IC50 175 nM Moderate DOI: 10.1021/acs.jnatprod.6b00285
PMID: 27726390 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50252978 IC50 79 nM High DOI: 10.1021/acs.jnatprod.6b00285
PMID: 27726390 		1