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BDBM387228

E3L017369
Internal ID: BDB017369
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017369/BDB017369.sdf
Basic Properties
Compound ID
E3L017369
Internal ID
BDB017369
Molecular formula
C17H13N3O3
Molecular weight
307.309000
Exact mass
307.095691
XLogP
3.4215
TPSA
80.1500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
MCSXIEVZQSGRJD-UHFFFAOYSA-N
SMILES
COc1cccc(Nc2ccnc3[nH]c(=O)c4ccoc4c23)c1
Aliases
BDBM387228 (preferred) 9-[(3-Methoxyphenyl)amino]furo[3,2-c][1,8]naphthyridin-4(5h)-one (source_name) BDBM387228 (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:BDBM387228 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387228 Open - 10.7270/Q2SB482X
PubChem CID58564227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Nc2ccnc3[nH]c(=O)c4ccoc4c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017369/BDB017369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017369/BDB017369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017369/BDB017369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017369/BDB017369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017369/BDB017369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387228 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1