< Back to small molecule database

BDBM50198311

E3L048293
Internal ID: BDB048293
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048293/BDB048293.sdf
Basic Properties
Compound ID
E3L048293
Internal ID
BDB048293
Molecular formula
C30H32BrClN4O2
Molecular weight
595.969000
Exact mass
594.139716
XLogP
6.4059
TPSA
58.4400
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PZVLDHUUSWUATQ-HHHXNRCGSA-N
SMILES
CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
Aliases
BDBM50198311 (preferred) (R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)-4-bromo-N-(3-(dimethylamino)propyl)benzamide (source_name) BDBM50198311 (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:BDBM50198311 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198311 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID44445386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048293/BDB048293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048293/BDB048293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048293/BDB048293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048293/BDB048293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048293/BDB048293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198311 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1