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BDBM116810

E3L004979
Internal ID: BDB004979
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004979/BDB004979.sdf
Basic Properties
Compound ID
E3L004979
Internal ID
BDB004979
Molecular formula
C25H24FN5O3
Molecular weight
461.497000
Exact mass
461.186318
XLogP
3.7109
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
UQXVKPUPDOHDDK-AWEZNQCLSA-N
SMILES
COc1ccc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)cc1F
Aliases
BDBM116810 (preferred) 4-[[(1S)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]cyclohexa-1,3-dien-1-yl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116810 (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:BDBM116810 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116810 Open - 10.7270/Q21G0JZX
PubChem CID68078791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004979/BDB004979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004979/BDB004979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004979/BDB004979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004979/BDB004979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004979/BDB004979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116810 IC50 14 nM High DOI: 10.7270/Q21G0JZX 1