< Back to small molecule database

BDBM116799

E3L004969
Internal ID: BDB004969
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004969/BDB004969.sdf
Basic Properties
Compound ID
E3L004969
Internal ID
BDB004969
Molecular formula
C25H25N7O3
Molecular weight
471.521000
Exact mass
471.201888
XLogP
3.0464
TPSA
144.1500
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.66000000 nM
1 activity record(s) imported
InChIKey
UOYJLMIJVTUQOD-UHFFFAOYSA-N
SMILES
COCCNc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1
Aliases
BDBM116799 (preferred) 4-[[3-[[6-(2-Methoxyethylamino)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116799 (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:BDBM116799 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116799 Open - 10.7270/Q21G0JZX
PubChem CID68081620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004969/BDB004969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004969/BDB004969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004969/BDB004969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004969/BDB004969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004969/BDB004969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116799 IC50 0.66 nM Very high DOI: 10.7270/Q21G0JZX 1