< Back to small molecule database

BDBM116927

E3L005096
Internal ID: BDB005096
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005096/BDB005096.sdf
Basic Properties
Compound ID
E3L005096
Internal ID
BDB005096
Molecular formula
C28H29N5O4
Molecular weight
499.571000
Exact mass
499.221954
XLogP
3.9167
TPSA
139.4600
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
NLGYPTWGAPKFAZ-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CCCCO)cc34)c2)cc1
Aliases
BDBM116927 (preferred) 6-(4-Hydroxybutyl)-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116927 (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:BDBM116927 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116927 Open - 10.7270/Q21G0JZX
PubChem CID68078865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CCCCO)cc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005096/BDB005096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005096/BDB005096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005096/BDB005096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005096/BDB005096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005096/BDB005096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116927 IC50 0.2 nM Very high DOI: 10.7270/Q21G0JZX 1