< Back to small molecule database

BDBM45401

E3L002532
Internal ID: BDB002532
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002532/BDB002532.sdf
Basic Properties
Compound ID
E3L002532
Internal ID
BDB002532
Molecular formula
C10H4F5N3OS
Molecular weight
309.219000
Exact mass
308.999524
XLogP
2.7943
TPSA
54.8800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FXHQYTMYNYBDPH-UHFFFAOYSA-N
SMILES
Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
Aliases
BDBM45401 (preferred) 2,3,4,5,6-pentafluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (source_name) BDBM45401 (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:BDBM45401 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45401 Open - 10.7270/Q21G0JQS
PubChem CID2164196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002532/BDB002532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002532/BDB002532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002532/BDB002532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002532/BDB002532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002532/BDB002532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45401 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1