< Back to small molecule database

BDBM50160878

E3L047105
Internal ID: BDB047105
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047105/BDB047105.sdf
Basic Properties
Compound ID
E3L047105
Internal ID
BDB047105
Molecular formula
C25H21N7O4S
Molecular weight
515.555000
Exact mass
515.137573
XLogP
3.6711
TPSA
144.1500
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2970.00000000 nM
1 activity record(s) imported
InChIKey
KTBMJHSSOVCUPE-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1
Aliases
BDBM50160878 (preferred) Methyl 3-[[2-hydroxy-5-[4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (source_name) BDBM50160878 (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:BDBM50160878 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50160878 Open - 10.1016/j.bmc.2016.03.042 PMID: 27041399
PubChem CID127028485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047105/BDB047105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047105/BDB047105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047105/BDB047105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047105/BDB047105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047105/BDB047105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50160878 IC50 2970 nM Low DOI: 10.1016/j.bmc.2016.03.042
PMID: 27041399 		1