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US11384066, Example 91

E3L026571
Internal ID: BDB026571
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026571/BDB026571.sdf
Basic Properties
Compound ID
E3L026571
Internal ID
BDB026571
Molecular formula
C24H25ClF3N5O2
Molecular weight
507.944000
Exact mass
507.164887
XLogP
5.2254
TPSA
94.1400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
BDDMFFMPRZTZGH-JBEBIEQOSA-N
SMILES
Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)c(F)cc2F)n[nH]1
Aliases
BDBM560665 (preferred) US11384066, Example 91 (source_name) BDBM560665 (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:BDBM560665 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560665 Open - 10.7270/Q2988B7G
PubChem CID163303871 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)c(F)cc2F)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026571/BDB026571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026571/BDB026571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026571/BDB026571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026571/BDB026571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026571/BDB026571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560665 IC50 1.1 nM Very high DOI: 10.7270/Q2988B7G 1