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BDBM116705

E3L004888
Internal ID: BDB004888
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004888/BDB004888.sdf
Basic Properties
Compound ID
E3L004888
Internal ID
BDB004888
Molecular formula
C19H19N5O3
Molecular weight
365.393000
Exact mass
365.148789
XLogP
2.3707
TPSA
116.2000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
AEUVEBFUSMASLJ-UHFFFAOYSA-N
SMILES
C=[N+]([O-])c1cccc(C(COC)Nc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116705 (preferred) N-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]-2-methoxyethyl]phenyl]methanimine oxide (source_name) BDBM116705 (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:BDBM116705 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116705 Open - 10.7270/Q21G0JZX
PubChem CID77014384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=[N+]([O-])c1cccc(C(COC)Nc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004888/BDB004888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004888/BDB004888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004888/BDB004888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004888/BDB004888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004888/BDB004888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116705 IC50 550 nM Moderate DOI: 10.7270/Q21G0JZX 1