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BDBM387204

E3L017346
Internal ID: BDB017346
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017346/BDB017346.sdf
Basic Properties
Compound ID
E3L017346
Internal ID
BDB017346
Molecular formula
C18H17N3O2
Molecular weight
307.353000
Exact mass
307.132077
XLogP
3.1764
TPSA
81.0000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WVRGHMFRCUZEJB-UHFFFAOYSA-N
SMILES
Nc1ccc(Oc2ccnc3[nH]c(=O)c4c(c23)CCCC4)cc1
Aliases
BDBM387204 (preferred) 1-(4-Amino-phenoxy)-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-6-one (source_name) BDBM387204 (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:BDBM387204 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387204 Open - 10.7270/Q2SB482X
PubChem CID58564266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(Oc2ccnc3[nH]c(=O)c4c(c23)CCCC4)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017346/BDB017346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017346/BDB017346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017346/BDB017346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017346/BDB017346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017346/BDB017346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387204 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1