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Emedastine Impurity 16

E3L048264
Internal ID: BDB048264
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048264/BDB048264.sdf
Basic Properties
Compound ID
E3L048264
Internal ID
BDB048264
Molecular formula
C14H10N4O
Molecular weight
250.261000
Exact mass
250.085461
XLogP
2.1951
TPSA
66.4700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
ZSWQYSJNHWGDPD-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2n1-c1nc2ccccc2[nH]1
Aliases
BDBM50198053 (preferred) Emedastine Impurity 16 (source_name) BDBM50198053 (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:BDBM50198053 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198053 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID12773351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2n1-c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048264/BDB048264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048264/BDB048264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048264/BDB048264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048264/BDB048264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048264/BDB048264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198053 IC50 6500 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1