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BDBM50566916

E3L060711
Internal ID: BDB060711
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060711/BDB060711.sdf
Basic Properties
Compound ID
E3L060711
Internal ID
BDB060711
Molecular formula
C21H21FN6
Molecular weight
376.439000
Exact mass
376.181173
XLogP
4.4526
TPSA
78.5200
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
LADJEJIWLZWLBM-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccccc23)n[nH]1
Aliases
BDBM50566916 (preferred) 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine (source_name) BDBM50566916 (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:BDBM50566916 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50566916 Open - 10.1021/acs.jmedchem.1c00506 PMID: 34291633
PubChem CID164610953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060711/BDB060711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060711/BDB060711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060711/BDB060711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060711/BDB060711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060711/BDB060711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50566916 IC50 41 nM High DOI: 10.1021/acs.jmedchem.1c00506
PMID: 34291633 		1