< Back to small molecule database

BDBM50648038

E3L065197
Internal ID: BDB065197
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065197/BDB065197.sdf
Basic Properties
Compound ID
E3L065197
Internal ID
BDB065197
Molecular formula
C25H24ClN9O
Molecular weight
501.982000
Exact mass
501.179234
XLogP
4.0775
TPSA
114.0600
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NBGFLVXOCJHUCJ-UHFFFAOYSA-N
SMILES
CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
Aliases
BDBM50648038 (preferred) 4-[[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]methyl]-N'-propylbenzohydrazide (source_name) BDBM50648038 (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:BDBM50648038 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648038 Open - 10.7270/Q2TX3M2V PMID: 39178382
PubChem CID177379004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065197/BDB065197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065197/BDB065197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065197/BDB065197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065197/BDB065197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065197/BDB065197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50648038 IC50 >10000 nM Low DOI: 10.7270/Q2TX3M2V
PMID: 39178382 		1