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BDBM50586455

E3L061727
Internal ID: BDB061727
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061727/BDB061727.sdf
Basic Properties
Compound ID
E3L061727
Internal ID
BDB061727
Molecular formula
C22H22N6O3S
Molecular weight
450.524000
Exact mass
450.147410
XLogP
4.4021
TPSA
110.2900
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
YRWLMJGCYQGYBC-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC
Aliases
BDBM50586455 (preferred) 1-[5-[2-[(6,7-Dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (source_name) BDBM50586455 (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:BDBM50586455 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586455 Open - 10.1016/j.ejmech.2021.113673 PMID: 34303872
PubChem CID166630835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061727/BDB061727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061727/BDB061727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061727/BDB061727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061727/BDB061727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061727/BDB061727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50586455 IC50 10 nM Very high DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1