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US11384066, Example 73

E3L026564
Internal ID: BDB026564
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026564/BDB026564.sdf
Basic Properties
Compound ID
E3L026564
Internal ID
BDB026564
Molecular formula
C24H25Cl2F2N5O2
Molecular weight
524.399000
Exact mass
523.135337
XLogP
5.7397
TPSA
94.1400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.76000000 nM
1 activity record(s) imported
InChIKey
FMSSVKVRLRCICW-JBEBIEQOSA-N
SMILES
Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(Cl)c2F)n[nH]1
Aliases
BDBM560658 (preferred) US11384066, Example 73 (source_name) BDBM560658 (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:BDBM560658 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560658 Open - 10.7270/Q2988B7G
PubChem CID164812531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(Cl)c2F)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026564/BDB026564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026564/BDB026564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026564/BDB026564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026564/BDB026564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026564/BDB026564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560658 IC50 0.76 nM Very high DOI: 10.7270/Q2988B7G 1