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US9907800, Example A175

E3L016750
Internal ID: BDB016750
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016750/BDB016750.sdf
Basic Properties
Compound ID
E3L016750
Internal ID
BDB016750
Molecular formula
C31H31N5O2
Molecular weight
505.622000
Exact mass
505.247775
XLogP
4.8711
TPSA
73.4900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
FUXATHVULKQQRU-JRRPKLRUSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375466 (preferred) US9907800, Example A175 (source_name) BDBM375466 (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:BDBM375466 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375466 Open - 10.7270/Q2K939WH
PubChem CID58486374 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/c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016750/BDB016750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016750/BDB016750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016750/BDB016750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016750/BDB016750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016750/BDB016750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375466 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1