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BDBM50335329

E3L052988
Internal ID: BDB052988
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052988/BDB052988.sdf
Basic Properties
Compound ID
E3L052988
Internal ID
BDB052988
Molecular formula
C19H16FN5O
Molecular weight
349.369000
Exact mass
349.133888
XLogP
3.3590
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
AQQWXMKDEBTQIT-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)[nH]n1
Aliases
BDBM50335329 (preferred) 2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one (source_name) BDBM50335329 (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:BDBM50335329 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335329 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11508531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052988/BDB052988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052988/BDB052988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052988/BDB052988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052988/BDB052988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052988/BDB052988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335329 IC50 14 nM High DOI: 10.1021/jm101346r
PMID: 21128645 		1