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BDBM50012184

E3L043711
Internal ID: BDB043711
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043711/BDB043711.sdf
Basic Properties
Compound ID
E3L043711
Internal ID
BDB043711
Molecular formula
C16H10BrN3O2
Molecular weight
356.179000
Exact mass
354.995639
XLogP
3.4163
TPSA
73.7200
HBA / HBD
4 / 3
Rotatable bonds
0
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
VJTWDKLJCDHHRX-FQJRYBMTSA-N
SMILES
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
Aliases
BDBM50012184 (preferred) BDBM50012184 (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:BDBM50012184 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012184 Open - 10.7270/Q27H1PN4 PMID: 34161865
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043711/BDB043711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043711/BDB043711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043711/BDB043711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043711/BDB043711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043711/BDB043711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50012184 IC50 2000 nM Low DOI: 10.7270/Q27H1PN4
PMID: 34161865 		1