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BDBM116677

E3L004865
Internal ID: BDB004865
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004865/BDB004865.sdf
Basic Properties
Compound ID
E3L004865
Internal ID
BDB004865
Molecular formula
C20H22N6O3
Molecular weight
394.435000
Exact mass
394.175339
XLogP
2.7418
TPSA
127.2800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
HJQFEFMWZHQRLU-UHFFFAOYSA-N
SMILES
CN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1
Aliases
BDBM116677 (preferred) 4-[[3-(Dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116677 (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:BDBM116677 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116677 Open - 10.7270/Q21G0JZX
PubChem CID66763113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004865/BDB004865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004865/BDB004865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004865/BDB004865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004865/BDB004865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004865/BDB004865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116677 IC50 1600 nM Low DOI: 10.7270/Q21G0JZX 1