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US20230365537, Example 25

E3L031702
Internal ID: BDB031702
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031702/BDB031702.sdf
Basic Properties
Compound ID
E3L031702
Internal ID
BDB031702
Molecular formula
C23H22N6O3
Molecular weight
430.468000
Exact mass
430.175339
XLogP
3.4346
TPSA
106.0900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 8533.00000000 nM
1 activity record(s) imported
InChIKey
GTSAWXOXCVPESK-HJPURHCSSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM635900 (preferred) US20230365537, Example 25 (source_name) BDBM635900 (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:BDBM635900 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635900 Open - 10.7270/Q2SF319T
PubChem CID166128507 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)nc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031702/BDB031702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031702/BDB031702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031702/BDB031702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031702/BDB031702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031702/BDB031702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635900 IC50 8533 nM Low DOI: 10.7270/Q2SF319T 1