< Back to small molecule database

BDBM50377237

E3L054430
Internal ID: BDB054430
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054430/BDB054430.sdf
Basic Properties
Compound ID
E3L054430
Internal ID
BDB054430
Molecular formula
C19H14N6O2
Molecular weight
358.361000
Exact mass
358.117824
XLogP
3.0519
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
QEQDTPMQMKDYJW-FLIBITNWSA-N
SMILES
O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
Aliases
BDBM50377237 (preferred) (Z)-3-[4-[(3-phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]phenyl]prop-2-enoic acid (source_name) BDBM50377237 (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:BDBM50377237 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377237 Open - 10.1016/j.bmcl.2008.05.001 PMID: 18502127
PubChem CID44448294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054430/BDB054430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054430/BDB054430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054430/BDB054430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054430/BDB054430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054430/BDB054430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50377237 IC50 112 nM Moderate DOI: 10.1016/j.bmcl.2008.05.001
PMID: 18502127 		1