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BDBM24716

E3L000743
Internal ID: BDB000743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000743/BDB000743.sdf
Basic Properties
Compound ID
E3L000743
Internal ID
BDB000743
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
2.8333
TPSA
70.7700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
QHWAAKZCUILDML-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]nc2c1CCc1c-2[nH]c2ccccc12
Aliases
BDBM24716 (preferred) Ethyl 3,4,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaene-5-carboxylate (source_name) BDBM24716 (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:BDBM24716 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24716 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135432839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]nc2c1CCc1c-2[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000743/BDB000743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000743/BDB000743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000743/BDB000743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000743/BDB000743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000743/BDB000743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24716 IC50 5700 nM Low DOI: 10.1021/jm800052b
PMID: 18630890 		1