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BDBM116505

E3L004718
Internal ID: BDB004718
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004718/BDB004718.sdf
Basic Properties
Compound ID
E3L004718
Internal ID
BDB004718
Molecular formula
C17H20N4
Molecular weight
280.375000
Exact mass
280.168797
XLogP
2.2320
TPSA
48.7800
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
RWOKWMSYJITVKH-LYKKTTPLSA-N
SMILES
CNC[C@H](N=C1NC=NC2C=CCC=C12)c1ccccc1
Aliases
BDBM116505 (preferred) (2R)-2-(6,8a-dihydro-3H-quinazolin-4-ylideneamino)-N-methyl-2-phenylethanamine (source_name) BDBM116505 (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:BDBM116505 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116505 Open - 10.7270/Q21G0JZX
PubChem CID136277828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](N=C1NC=NC2C=CCC=C12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004718/BDB004718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004718/BDB004718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004718/BDB004718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004718/BDB004718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004718/BDB004718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116505 IC50 220 nM Moderate DOI: 10.7270/Q21G0JZX 1