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BDBM142744

E3L006108
Internal ID: BDB006108
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB006108/BDB006108.sdf
Basic Properties
Compound ID
E3L006108
Internal ID
BDB006108
Molecular formula
C29H28N4O2
Molecular weight
464.569000
Exact mass
464.221226
XLogP
4.1683
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
FLBNLJLONKAPLR-DQSJHHFOSA-N
SMILES
CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
Aliases
BDBM142744 (preferred) BDBM142744 (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:BDBM142744 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM142744 Open - 10.1016/j.ejmech.2020.112589; 10.7270/Q2TT4W5V PMID: 32717530; 32693295
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006108/BDB006108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006108/BDB006108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006108/BDB006108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006108/BDB006108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006108/BDB006108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM142744 IC50 25 nM High DOI: 10.1016/j.ejmech.2020.112589
PMID: 32717530 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM142744 IC50 25 nM High DOI: 10.7270/Q2TT4W5V
PMID: 32693295 		1