< Back to small molecule database

BDBM50629814

E3L064195
Internal ID: BDB064195
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064195/BDB064195.sdf
Basic Properties
Compound ID
E3L064195
Internal ID
BDB064195
Molecular formula
C23H25N7O
Molecular weight
415.501000
Exact mass
415.212058
XLogP
3.5293
TPSA
93.2000
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
HNEZIZNFSQAJCL-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(-c3cccc(O)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
Aliases
BDBM50629814 (preferred) 3-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenol (source_name) BDBM50629814 (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:BDBM50629814 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629814 Open - 10.1016/j.ejmech.2023.115457 PMID: 37207533
PubChem CID172445793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(-c3cccc(O)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064195/BDB064195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064195/BDB064195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064195/BDB064195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064195/BDB064195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064195/BDB064195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629814 IC50 2 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1