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BDBM50644689

E3L065000
Internal ID: BDB065000
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065000/BDB065000.sdf
Basic Properties
Compound ID
E3L065000
Internal ID
BDB065000
Molecular formula
C29H21N3O5
Molecular weight
491.503000
Exact mass
491.148121
XLogP
4.4043
TPSA
91.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 20000.00000000 nM
1 activity record(s) imported
InChIKey
DUVFAELAGKYFPI-UHFFFAOYSA-N
SMILES
CC(Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccc2c(c1)OCO2
Aliases
BDBM50644689 (preferred) N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((8-oxo-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-12-yl)oxy)propanamide (source_name) BDBM50644689 (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:BDBM50644689 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644689 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID16407559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065000/BDB065000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065000/BDB065000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065000/BDB065000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065000/BDB065000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065000/BDB065000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644689 IC50 <20000 nM Uncertain DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1