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BDBM45677

E3L002807
Internal ID: BDB002807
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002807/BDB002807.sdf
Basic Properties
Compound ID
E3L002807
Internal ID
BDB002807
Molecular formula
C8H5F3N4OS
Molecular weight
262.216000
Exact mass
262.013616
XLogP
2.1373
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 2111.00000000 nM
1 activity record(s) imported
InChIKey
WGFZZAMGCMHIFU-UHFFFAOYSA-N
SMILES
O=C(Nc1nnc(C(F)(F)F)[nH]1)c1cccs1
Aliases
BDBM45677 (preferred) N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (source_name) BDBM45677 (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:BDBM45677 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45677 Open - 10.7270/Q21G0JQS
PubChem CID2097024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nnc(C(F)(F)F)[nH]1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002807/BDB002807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002807/BDB002807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002807/BDB002807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002807/BDB002807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002807/BDB002807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45677 IC50 2111 nM Low DOI: 10.7270/Q21G0JQS 1