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BDBM50465478

E3L057193
Internal ID: BDB057193
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057193/BDB057193.sdf
Basic Properties
Compound ID
E3L057193
Internal ID
BDB057193
Molecular formula
C22H23N5O2
Molecular weight
389.459000
Exact mass
389.185175
XLogP
2.4410
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 14900.00000000 nM
1 activity record(s) imported
InChIKey
GPWFEKSGAWXQOP-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1
Aliases
BDBM50465478 (preferred) 4-(4-Methylpiperazin-1-Yl)-N-(2-Oxo-5-(Pyridin-4-Yl)-1,2-Dihydropyridin-3-Yl)benzamide (source_name) BDBM50465478 (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:BDBM50465478 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465478 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID11646783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057193/BDB057193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057193/BDB057193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057193/BDB057193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057193/BDB057193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057193/BDB057193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465478 Ki 14900 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1