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BDBM116383

E3L004598
Internal ID: BDB004598
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004598/BDB004598.sdf
Basic Properties
Compound ID
E3L004598
Internal ID
BDB004598
Molecular formula
C23H27N7O3
Molecular weight
449.515000
Exact mass
449.217538
XLogP
1.7945
TPSA
134.5000
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
MFFAEDPPAOJPRF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)NCCN4CCOCC4)c3)ncnc12
Aliases
BDBM116383 (preferred) 4-[[3-(2-Morpholin-4-ylethylcarbamoylamino)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116383 (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:BDBM116383 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116383 Open - 10.7270/Q21G0JZX
PubChem CID66763876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)NCCN4CCOCC4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004598/BDB004598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004598/BDB004598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004598/BDB004598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004598/BDB004598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004598/BDB004598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116383 IC50 1700 nM Low DOI: 10.7270/Q21G0JZX 1