< Back to small molecule database

BDBM50059464

E3L045093
Internal ID: BDB045093
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045093/BDB045093.sdf
Basic Properties
Compound ID
E3L045093
Internal ID
BDB045093
Molecular formula
C22H20N4O3
Molecular weight
388.427000
Exact mass
388.153541
XLogP
3.1944
TPSA
88.2700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 6288.00000000 nM
1 activity record(s) imported
InChIKey
YNULELVUDUIQRP-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cccc(C3C4=C(CNCC4=O)Nc4n[nH]cc43)c2)cc1
Aliases
BDBM50059464 (preferred) 4-[3-(4-Methoxyphenoxy)phenyl]-1,4,6,7,8,9-hexahydropyrazolo[5,4-b][1,7]naphthyridin-5-one (source_name) BDBM50059464 (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:BDBM50059464 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059464 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID136014538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cccc(C3C4=C(CNCC4=O)Nc4n[nH]cc43)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045093/BDB045093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045093/BDB045093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045093/BDB045093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045093/BDB045093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045093/BDB045093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059464 IC50 6288 nM Low DOI: 10.1021/jm501326k
PMID: 25369539 		1