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BDBM209336

E3L008493
Internal ID: BDB008493
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008493/BDB008493.sdf
Basic Properties
Compound ID
E3L008493
Internal ID
BDB008493
Molecular formula
C25H29N7O5
Molecular weight
507.551000
Exact mass
507.223017
XLogP
1.4447
TPSA
140.9900
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
LGFNXKJQQVMYQI-UHFFFAOYSA-N
SMILES
COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
Aliases
BDBM209336 (preferred) N-(5-cyano-4-(2-methoxyethoxyl)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide (source_name) BDBM209336 (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:BDBM209336 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209336 Open - 10.1021/acs.jmedchem.0c01019 PMID: 32930584
PubChem CID118036821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008493/BDB008493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008493/BDB008493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008493/BDB008493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008493/BDB008493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008493/BDB008493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209336 IC50 5600 nM Low DOI: 10.1021/acs.jmedchem.0c01019
PMID: 32930584 		1