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BDBM50601615

E3L062414
Internal ID: BDB062414
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062414/BDB062414.sdf
Basic Properties
Compound ID
E3L062414
Internal ID
BDB062414
Molecular formula
C18H12BrN3O3
Molecular weight
398.216000
Exact mass
397.006203
XLogP
3.5052
TPSA
79.7900
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
GSXNABRCKCRBSO-YCCAXDBOSA-N
SMILES
CC(=O)O/N=C1/C(=C2/C(=O)Nc3c(Br)cccc32)Nc2ccccc21
Aliases
BDBM50601615 (preferred) BDBM50601615 (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:BDBM50601615 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601615 Open - 10.7270/Q27H1PN4 PMID: 34161865
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)O/N=C1/C(=C2/C(=O)Nc3c(Br)cccc32)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062414/BDB062414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062414/BDB062414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062414/BDB062414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062414/BDB062414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062414/BDB062414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50601615 IC50 20000 nM Low DOI: 10.7270/Q27H1PN4
PMID: 34161865 		1