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BDBM50315849

E3L052280
Internal ID: BDB052280
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052280/BDB052280.sdf
Basic Properties
Compound ID
E3L052280
Internal ID
BDB052280
Molecular formula
C24H21N3O
Molecular weight
367.452000
Exact mass
367.168462
XLogP
5.0152
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 640.00000000 nM
1 activity record(s) imported
InChIKey
CIWJUMXZAYFUEI-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Nc1ccc2[nH]nc(C3CC3c3ccccc3)c2c1
Aliases
BDBM50315849 (preferred) 2-phenyl-N-(3-(2-phenylcyclopropyl)-1H-indazol-5-yl)acetamide (source_name) BDBM50315849 (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:BDBM50315849 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315849 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID16070056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Nc1ccc2[nH]nc(C3CC3c3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052280/BDB052280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052280/BDB052280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052280/BDB052280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052280/BDB052280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052280/BDB052280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315849 IC50 640 nM Moderate DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1