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BDBM50624089

E3L063664
Internal ID: BDB063664
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063664/BDB063664.sdf
Basic Properties
Compound ID
E3L063664
Internal ID
BDB063664
Molecular formula
C22H26N2O5
Molecular weight
398.459000
Exact mass
398.184172
XLogP
3.4805
TPSA
90.7000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 284.00000000 nM
1 activity record(s) imported
InChIKey
LVSHUYCCOPBIHN-WAGURGNTSA-N
SMILES
CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
Aliases
BDBM50624089 (preferred) methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (source_name) BDBM50624089 (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:BDBM50624089 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50624089 Open - 10.1021/acs.jmedchem.3c00706 PMID: 37428137
PubChem CID169096901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063664/BDB063664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063664/BDB063664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063664/BDB063664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063664/BDB063664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063664/BDB063664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50624089 IC50 284 nM Moderate DOI: 10.1021/acs.jmedchem.3c00706
PMID: 37428137 		1