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BDBM40343

E3L002010
Internal ID: BDB002010
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002010/BDB002010.sdf
Basic Properties
Compound ID
E3L002010
Internal ID
BDB002010
Molecular formula
C15H12FNOS2
Molecular weight
305.399000
Exact mass
305.034434
XLogP
4.9166
TPSA
29.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WHLQQOPJXRTWRO-UHFFFAOYSA-N
SMILES
CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1
Aliases
BDBM40343 (preferred) 2-ethyl-N-(2-fluorophenyl)thieno[2,3-b]thiophene-5-carboxamide (source_name) BDBM40343 (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:BDBM40343 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40343 Open - 10.7270/Q2BC3WZZ
PubChem CID664493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002010/BDB002010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002010/BDB002010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002010/BDB002010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002010/BDB002010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002010/BDB002010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40343 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1