< Back to small molecule database

BDBM45422

E3L002553
Internal ID: BDB002553
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002553/BDB002553.sdf
Basic Properties
Compound ID
E3L002553
Internal ID
BDB002553
Molecular formula
C20H19N3O2S2
Molecular weight
397.525000
Exact mass
397.091869
XLogP
4.2779
TPSA
62.3000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 25744.00000000 nM
1 activity record(s) imported
InChIKey
XSUNHXBHUIAZQE-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
Aliases
BDBM45422 (preferred) N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide (source_name) BDBM45422 (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:BDBM45422 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45422 Open - 10.7270/Q21G0JQS
PubChem CID3703459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002553/BDB002553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002553/BDB002553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002553/BDB002553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002553/BDB002553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002553/BDB002553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45422 IC50 25744 nM Low DOI: 10.7270/Q21G0JQS 1