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BDBM387203

E3L017345
Internal ID: BDB017345
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017345/BDB017345.sdf
Basic Properties
Compound ID
E3L017345
Internal ID
BDB017345
Molecular formula
C20H19N3O3
Molecular weight
349.390000
Exact mass
349.142641
XLogP
3.3985
TPSA
76.2400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NRRYULIIACYLDV-UHFFFAOYSA-N
SMILES
O=c1[nH]c2nccc(Oc3ccc4c(c3)OCCN4)c2c2c1CCCC2
Aliases
BDBM387203 (preferred) 1-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-6-one (source_name) BDBM387203 (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:BDBM387203 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387203 Open - 10.7270/Q2SB482X
PubChem CID67425401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2nccc(Oc3ccc4c(c3)OCCN4)c2c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017345/BDB017345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017345/BDB017345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017345/BDB017345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017345/BDB017345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017345/BDB017345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387203 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1