< Back to small molecule database

BDBM116477

E3L004690
Internal ID: BDB004690
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004690/BDB004690.sdf
Basic Properties
Compound ID
E3L004690
Internal ID
BDB004690
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.6745
TPSA
86.4700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
IUJLVKHXNQQZGT-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12
Aliases
BDBM116477 (preferred) 4-(1,3-Benzodioxol-5-ylmethylamino)quinoline-8-carboxamide (source_name) BDBM116477 (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:BDBM116477 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116477 Open - 10.7270/Q21G0JZX
PubChem CID66763204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004690/BDB004690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004690/BDB004690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004690/BDB004690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004690/BDB004690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004690/BDB004690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116477 IC50 5200 nM Low DOI: 10.7270/Q21G0JZX 1