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BDBM50059465

E3L045094
Internal ID: BDB045094
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045094/BDB045094.sdf
Basic Properties
Compound ID
E3L045094
Internal ID
BDB045094
Molecular formula
C21H17ClN4O2
Molecular weight
392.846000
Exact mass
392.104003
XLogP
3.8392
TPSA
79.0400
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 2739.00000000 nM
1 activity record(s) imported
InChIKey
IGTFGOXLYWHNEB-UHFFFAOYSA-N
SMILES
O=C1CNCC2=C1C(c1cccc(Oc3ccc(Cl)cc3)c1)c1c[nH]nc1N2
Aliases
BDBM50059465 (preferred) 4-[3-(4-Chlorophenoxy)phenyl]-1,4,6,7,8,9-hexahydropyrazolo[5,4-b][1,7]naphthyridin-5-one (source_name) BDBM50059465 (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:BDBM50059465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059465 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID135511405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNCC2=C1C(c1cccc(Oc3ccc(Cl)cc3)c1)c1c[nH]nc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045094/BDB045094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045094/BDB045094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045094/BDB045094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045094/BDB045094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045094/BDB045094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059465 IC50 2739 nM Low DOI: 10.1021/jm501326k
PMID: 25369539 		1