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BDBM50566946

E3L060719
Internal ID: BDB060719
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060719/BDB060719.sdf
Basic Properties
Compound ID
E3L060719
Internal ID
BDB060719
Molecular formula
C21H22FN7O
Molecular weight
407.453000
Exact mass
407.186987
XLogP
4.3747
TPSA
100.6400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
GYMOXCZIQHPXOH-LBPRGKRZSA-N
SMILES
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
Aliases
BDBM50566946 (preferred) 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methoxyquinazoline-2,4-diamine (source_name) BDBM50566946 (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:BDBM50566946 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50566946 Open - 10.1021/acs.jmedchem.1c00506 PMID: 34291633
PubChem CID164609667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060719/BDB060719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060719/BDB060719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060719/BDB060719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060719/BDB060719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060719/BDB060719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50566946 IC50 860 nM Moderate DOI: 10.1021/acs.jmedchem.1c00506
PMID: 34291633 		1