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BDBM24717

E3L000744
Internal ID: BDB000744
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000744/BDB000744.sdf
Basic Properties
Compound ID
E3L000744
Internal ID
BDB000744
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
2.1489
TPSA
64.7000
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
YYDWICBIUPSXIV-UHFFFAOYSA-N
SMILES
OCc1[nH]nc2c1CCc1c-2[nH]c2ccccc12
Aliases
BDBM24717 (preferred) 3,4,16-Triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaen-5-ylmethanol (source_name) BDBM24717 (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:BDBM24717 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24717 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135929096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1[nH]nc2c1CCc1c-2[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000744/BDB000744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000744/BDB000744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000744/BDB000744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000744/BDB000744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000744/BDB000744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24717 IC50 340 nM Moderate DOI: 10.1021/jm800052b
PMID: 18630890 		1