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BDBM50059453

E3L045082
Internal ID: BDB045082
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045082/BDB045082.sdf
Basic Properties
Compound ID
E3L045082
Internal ID
BDB045082
Molecular formula
C15H13FN4O
Molecular weight
284.294000
Exact mass
284.107339
XLogP
1.5326
TPSA
69.8100
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
ITULOGMVDYUWCK-ZDUSSCGKSA-N
SMILES
O=C1CNCC2=C1[C@@H](c1ccccc1F)c1c[nH]nc1N2
Aliases
BDBM50059453 (preferred) (4s)-4-(2-Fluorophenyl)-2,4,6,7,8,9-Hexahydro-5h-Pyrazolo[3,4-B][1,7]naphthyridin-5-One (source_name) BDBM50059453 (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:BDBM50059453 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059453 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID137160099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNCC2=C1[C@@H](c1ccccc1F)c1c[nH]nc1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045082/BDB045082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045082/BDB045082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045082/BDB045082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045082/BDB045082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045082/BDB045082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059453 IC50 9800 nM Low DOI: 10.1021/jm501326k
PMID: 25369539 		1