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N-(1,3-benzothiazol-5-yl)-3-pyridin-4-ylbenzamide

E3L064993
Internal ID: BDB064993
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064993/BDB064993.sdf
Basic Properties
Compound ID
E3L064993
Internal ID
BDB064993
Molecular formula
C19H13N3OS
Molecular weight
331.400000
Exact mass
331.077933
XLogP
4.6106
TPSA
54.8800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 19730.00000000 nM
1 activity record(s) imported
InChIKey
NJENVQDBUFJYRZ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2scnc2c1)c1cccc(-c2ccncc2)c1
Aliases
BDBM50644682 (preferred) N-(1,3-benzothiazol-5-yl)-3-pyridin-4-ylbenzamide (source_name) BDBM50644682 (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:BDBM50644682 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644682 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID177383262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2scnc2c1)c1cccc(-c2ccncc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064993/BDB064993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064993/BDB064993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064993/BDB064993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064993/BDB064993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064993/BDB064993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644682 IC50 19730 nM Low DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1