< Back to small molecule database

BDBM116633

E3L004829
Internal ID: BDB004829
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004829/BDB004829.sdf
Basic Properties
Compound ID
E3L004829
Internal ID
BDB004829
Molecular formula
C28H27BrN6O2
Molecular weight
559.468000
Exact mass
558.137886
XLogP
4.9925
TPSA
113.2400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.58000000 nM
1 activity record(s) imported
InChIKey
KRUKDVBCEQTOCL-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NC(CCN3CCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)ncnc12
Aliases
BDBM116633 (preferred) 4-[[3-(Azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116633 (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:BDBM116633 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116633 Open - 10.7270/Q21G0JZX
PubChem CID66763034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NC(CCN3CCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004829/BDB004829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004829/BDB004829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004829/BDB004829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004829/BDB004829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004829/BDB004829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116633 IC50 0.58 nM Very high DOI: 10.7270/Q21G0JZX 1