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BDBM50341520

E3L053214
Internal ID: BDB053214
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053214/BDB053214.sdf
Basic Properties
Compound ID
E3L053214
Internal ID
BDB053214
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
3.6795
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
ABBVAIMDGQMDHS-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
Aliases
BDBM50341520 (preferred) N-(6-Oxo-1,6-Dihydro-3,4'-Bipyridin-5-Yl)-4-(Piperidin-1-Yl)benzamide (source_name) BDBM50341520 (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:BDBM50341520 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341520 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID52936434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053214/BDB053214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053214/BDB053214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053214/BDB053214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053214/BDB053214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053214/BDB053214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341520 Ki 2600 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1