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US11384066, Example 90

E3L026570
Internal ID: BDB026570
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026570/BDB026570.sdf
Basic Properties
Compound ID
E3L026570
Internal ID
BDB026570
Molecular formula
C25H25ClF2N6O2
Molecular weight
514.964000
Exact mass
514.169558
XLogP
4.9580
TPSA
117.9300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.54000000 nM
1 activity record(s) imported
InChIKey
NXTQOFQOBODYSP-SGANQWHYSA-N
SMILES
Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(C#N)c2F)n[nH]1
Aliases
BDBM560664 (preferred) US11384066, Example 90 (source_name) BDBM560664 (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:BDBM560664 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560664 Open - 10.7270/Q2988B7G
PubChem CID163303948 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(C#N)c2F)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026570/BDB026570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026570/BDB026570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026570/BDB026570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026570/BDB026570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026570/BDB026570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560664 IC50 0.54 nM Very high DOI: 10.7270/Q2988B7G 1