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US20230365537, Example 64

E3L031737
Internal ID: BDB031737
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031737/BDB031737.sdf
Basic Properties
Compound ID
E3L031737
Internal ID
BDB031737
Molecular formula
C23H19F3N6O2
Molecular weight
468.439000
Exact mass
468.152159
XLogP
4.4448
TPSA
96.8600
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 18280.00000000 nM
1 activity record(s) imported
InChIKey
UTYPBPOCBOYPCT-NYHFZMIOSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4C(F)(F)F)n[nH]c3c1)C(=O)N2
Aliases
BDBM635939 (preferred) US20230365537, Example 64 (source_name) BDBM635939 (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:BDBM635939 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635939 Open - 10.7270/Q2SF319T
PubChem CID166128517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4C(F)(F)F)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031737/BDB031737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031737/BDB031737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031737/BDB031737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031737/BDB031737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031737/BDB031737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635939 IC50 18280 nM Low DOI: 10.7270/Q2SF319T 1