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N-(5-benzyl-1,3-thiazol-2-yl)thiophene-2-carboxamide

E3L050231
Internal ID: BDB050231
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050231/BDB050231.sdf
Basic Properties
Compound ID
E3L050231
Internal ID
BDB050231
Molecular formula
C15H12N2OS2
Molecular weight
300.408000
Exact mass
300.039105
XLogP
4.0477
TPSA
41.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GCLLSWDNUPEMDW-UHFFFAOYSA-N
SMILES
O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
Aliases
BDBM50262664 (preferred) N-(5-benzyl-1,3-thiazol-2-yl)thiophene-2-carboxamide (source_name) BDBM50262664 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50262664 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50262664 Open - 10.7270/Q21G0JQS
PubChem CID644846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050231/BDB050231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050231/BDB050231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050231/BDB050231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050231/BDB050231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050231/BDB050231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50262664 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1