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BDBM387198

E3L017344
Internal ID: BDB017344
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017344/BDB017344.sdf
Basic Properties
Compound ID
E3L017344
Internal ID
BDB017344
Molecular formula
C30H23FN4O4
Molecular weight
522.536000
Exact mass
522.170333
XLogP
5.1365
TPSA
106.0800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DLHUWEHGSBIDBV-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c4c(c23)CCCC4)cc1)c1cccn(-c2ccc(F)cc2)c1=O
Aliases
BDBM387198 (preferred) 1-(4-Fluoro-phenyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid [4-(6-oxo-5,6,7,8,9,10-hexahydro-benzo[c][1,8]naphthyridin-1-yloxy)-phenyl]-amide (source_name) BDBM387198 (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:BDBM387198 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387198 Open - 10.7270/Q2SB482X
PubChem CID58564248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c4c(c23)CCCC4)cc1)c1cccn(-c2ccc(F)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017344/BDB017344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017344/BDB017344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017344/BDB017344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017344/BDB017344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017344/BDB017344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387198 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1