< Back to small molecule database

BDBM116548

E3L004758
Internal ID: BDB004758
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004758/BDB004758.sdf
Basic Properties
Compound ID
E3L004758
Internal ID
BDB004758
Molecular formula
C24H22N6O3
Molecular weight
442.479000
Exact mass
442.175339
XLogP
3.5577
TPSA
132.1200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.07000000 nM
1 activity record(s) imported
InChIKey
GTUAZZUFAUMXII-CQSZACIVSA-N
SMILES
COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1
Aliases
BDBM116548 (preferred) 4-[[(1R)-1-[3-[(6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116548 (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:BDBM116548 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116548 Open - 10.7270/Q21G0JZX
PubChem CID46869845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004758/BDB004758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004758/BDB004758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004758/BDB004758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004758/BDB004758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004758/BDB004758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116548 IC50 0.07 nM Very high DOI: 10.7270/Q21G0JZX 1