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BDBM50461787

E3L057103
Internal ID: BDB057103
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057103/BDB057103.sdf
Basic Properties
Compound ID
E3L057103
Internal ID
BDB057103
Molecular formula
C25H25N5O2
Molecular weight
427.508000
Exact mass
427.200825
XLogP
3.5177
TPSA
81.8100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 583.00000000 nM
1 activity record(s) imported
InChIKey
YKVSMJHGYWIRDE-UHFFFAOYSA-N
SMILES
Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c3ccccc23)cn1
Aliases
BDBM50461787 (preferred) N-cyclopentyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide (source_name) BDBM50461787 (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:BDBM50461787 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461787 Open - 10.1016/j.bmc.2018.04.048 PMID: 29705376
PubChem CID145970874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c3ccccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057103/BDB057103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057103/BDB057103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057103/BDB057103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057103/BDB057103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057103/BDB057103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50461787 IC50 583 nM Moderate DOI: 10.1016/j.bmc.2018.04.048
PMID: 29705376 		1