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BDBM50566953

E3L060726
Internal ID: BDB060726
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060726/BDB060726.sdf
Basic Properties
Compound ID
E3L060726
Internal ID
BDB060726
Molecular formula
C22H23ClN6O
Molecular weight
422.920000
Exact mass
422.162187
XLogP
5.2414
TPSA
87.7500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
LURYOAGETDDIFD-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1
Aliases
BDBM50566953 (preferred) 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylquinazoline-2,4-diamine (source_name) BDBM50566953 (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:BDBM50566953 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50566953 Open - 10.1021/acs.jmedchem.1c00506 PMID: 34291633
PubChem CID164611998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060726/BDB060726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060726/BDB060726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060726/BDB060726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060726/BDB060726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060726/BDB060726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50566953 IC50 1200 nM Low DOI: 10.1021/acs.jmedchem.1c00506
PMID: 34291633 		1