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Sulfadiazine

E3L047251
Internal ID: BDB047251
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047251/BDB047251.sdf
Basic Properties
Compound ID
E3L047251
Internal ID
BDB047251
Molecular formula
C10H10N4O2S
Molecular weight
250.283000
Exact mass
250.052447
XLogP
0.8596
TPSA
97.9700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
SEEPANYCNGTZFQ-UHFFFAOYSA-N
SMILES
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
Aliases
BDBM50166571 (preferred) Sulfadiazine (source_name) BDBM50166571 (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:BDBM50166571 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166571 Open - 10.1021/jm8000373 PMID: 18457385
PubChem CID5215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047251/BDB047251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047251/BDB047251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047251/BDB047251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047251/BDB047251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047251/BDB047251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50166571 IC50 21000 nM Low DOI: 10.1021/jm8000373
PMID: 18457385 		1