< Back to small molecule database

BDBM50377240

E3L054431
Internal ID: BDB054431
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054431/BDB054431.sdf
Basic Properties
Compound ID
E3L054431
Internal ID
BDB054431
Molecular formula
C19H16N6O2
Molecular weight
360.377000
Exact mass
360.133474
XLogP
2.9713
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 375.00000000 nM
1 activity record(s) imported
InChIKey
BEYDVFUQKWNRPT-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
Aliases
BDBM50377240 (preferred) 3-[4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]phenyl]propanoic acid (source_name) BDBM50377240 (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:BDBM50377240 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377240 Open - 10.1016/j.bmcl.2008.05.001 PMID: 18502127
PubChem CID44448318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054431/BDB054431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054431/BDB054431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054431/BDB054431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054431/BDB054431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054431/BDB054431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50377240 IC50 375 nM Moderate DOI: 10.1016/j.bmcl.2008.05.001
PMID: 18502127 		1