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BDBM116381

E3L004596
Internal ID: BDB004596
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004596/BDB004596.sdf
Basic Properties
Compound ID
E3L004596
Internal ID
BDB004596
Molecular formula
C21H22N6O3
Molecular weight
406.446000
Exact mass
406.175339
XLogP
2.2049
TPSA
122.4700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
UDERVHBPRFCGNL-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)N4CCOCC4)c3)ncnc12
Aliases
BDBM116381 (preferred) N-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]morpholine-4-carboxamide (source_name) BDBM116381 (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:BDBM116381 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116381 Open - 10.7270/Q21G0JZX
PubChem CID66763873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)N4CCOCC4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004596/BDB004596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004596/BDB004596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004596/BDB004596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004596/BDB004596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004596/BDB004596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116381 IC50 3500 nM Low DOI: 10.7270/Q21G0JZX 1