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US9907800, Example A75

E3L016700
Internal ID: BDB016700
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016700/BDB016700.sdf
Basic Properties
Compound ID
E3L016700
Internal ID
BDB016700
Molecular formula
C30H28N4O2
Molecular weight
476.580000
Exact mass
476.221226
XLogP
5.1072
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
IKCSWWIZBWLZMP-FSXXDKMVSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc5c(c4)CCN(C)C5)n[nH]c3c1)C(=O)N2
Aliases
BDBM375356 (preferred) US9907800, Example A75 (source_name) BDBM375356 (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:BDBM375356 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375356 Open - 10.7270/Q2K939WH
PubChem CID58486226 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(/C=C/c4ccc5c(c4)CCN(C)C5)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016700/BDB016700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016700/BDB016700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016700/BDB016700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016700/BDB016700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016700/BDB016700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375356 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1