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BDBM648237

E3L032024
Internal ID: BDB032024
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032024/BDB032024.sdf
Basic Properties
Compound ID
E3L032024
Internal ID
BDB032024
Molecular formula
C23H26N6O2
Molecular weight
418.501000
Exact mass
418.211724
XLogP
3.5963
TPSA
97.8600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VPSBBEMZQFPIRW-PAVFIEEWSA-N
SMILES
Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CC[C@@](C)(O)CC1)c(=O)n2C
Aliases
BDBM648237 (preferred) BDBM648237 (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:BDBM648237 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648237 Open - 10.7270/Q2VH5T1T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CC[C@@](C)(O)CC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032024/BDB032024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032024/BDB032024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032024/BDB032024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032024/BDB032024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032024/BDB032024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648237 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1