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BDBM413452

E3L017513
Internal ID: BDB017513
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017513/BDB017513.sdf
Basic Properties
Compound ID
E3L017513
Internal ID
BDB017513
Molecular formula
C20H24N8O2
Molecular weight
408.466000
Exact mass
408.202222
XLogP
2.3548
TPSA
104.1600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZFIZVPPSNWVMDU-OKILXGFUSA-N
SMILES
CO[C@H]1CC[C@@H](n2c(=O)n(C)c3cnc(Nc4cn5ncnc5cc4C)nc32)CC1
Aliases
BDBM413452 (preferred) BDBM413452 (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:BDBM413452 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM413452 Open - 10.7270/Q2MS3W4T; 10.7270/Q2V98C76
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC[C@@H](n2c(=O)n(C)c3cnc(Nc4cn5ncnc5cc4C)nc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017513/BDB017513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017513/BDB017513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017513/BDB017513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017513/BDB017513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017513/BDB017513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413452 IC50 >10000 nM Low DOI: 10.7270/Q2V98C76 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413452 IC50 <10000 nM Uncertain DOI: 10.7270/Q2MS3W4T 1