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BDBM45679

E3L002809
Internal ID: BDB002809
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002809/BDB002809.sdf
Basic Properties
Compound ID
E3L002809
Internal ID
BDB002809
Molecular formula
C9H7F3N4OS
Molecular weight
276.243000
Exact mass
276.029267
XLogP
2.4457
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 1208.00000000 nM
1 activity record(s) imported
InChIKey
NXTQGQURDPDRAY-UHFFFAOYSA-N
SMILES
Cc1ccsc1C(=O)Nc1nnc(C(F)(F)F)[nH]1
Aliases
BDBM45679 (preferred) 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (source_name) BDBM45679 (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:BDBM45679 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45679 Open - 10.7270/Q21G0JQS
PubChem CID2097045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1C(=O)Nc1nnc(C(F)(F)F)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002809/BDB002809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002809/BDB002809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002809/BDB002809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002809/BDB002809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002809/BDB002809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45679 IC50 1208 nM Low DOI: 10.7270/Q21G0JQS 1