< Back to small molecule database

BDBM116753

E3L004928
Internal ID: BDB004928
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004928/BDB004928.sdf
Basic Properties
Compound ID
E3L004928
Internal ID
BDB004928
Molecular formula
C27H29N7O3
Molecular weight
499.575000
Exact mass
499.233188
XLogP
3.9252
TPSA
134.5000
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
XVNFBGOMJAUCKO-UHFFFAOYSA-N
SMILES
CN(C)CCOc1ccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
Aliases
BDBM116753 (preferred) 4-[[3-[[4-[2-(Dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116753 (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:BDBM116753 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116753 Open - 10.7270/Q21G0JZX
PubChem CID68078820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1ccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004928/BDB004928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004928/BDB004928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004928/BDB004928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004928/BDB004928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004928/BDB004928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116753 IC50 51 nM High DOI: 10.7270/Q21G0JZX 1