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US11384066, Example 66

E3L026560
Internal ID: BDB026560
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026560/BDB026560.sdf
Basic Properties
Compound ID
E3L026560
Internal ID
BDB026560
Molecular formula
C25H28ClF2N5O2
Molecular weight
503.981000
Exact mass
503.189959
XLogP
5.2602
TPSA
94.1400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.57000000 nM
1 activity record(s) imported
InChIKey
QOYWSCMDSDPETI-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F
Aliases
BDBM560654 (preferred) US11384066, Example 66 (source_name) BDBM560654 (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:BDBM560654 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560654 Open - 10.7270/Q2988B7G
PubChem CID164812284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026560/BDB026560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026560/BDB026560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026560/BDB026560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026560/BDB026560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026560/BDB026560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560654 IC50 0.57 nM Very high DOI: 10.7270/Q2988B7G 1