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BDBM45327

E3L002458
Internal ID: BDB002458
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002458/BDB002458.sdf
Basic Properties
Compound ID
E3L002458
Internal ID
BDB002458
Molecular formula
C15H12N4O3S
Molecular weight
328.353000
Exact mass
328.063011
XLogP
3.1300
TPSA
74.6800
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OLUIRVYQWANIRQ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1-c1nn2c(-c3ccco3)nnc2s1
Aliases
BDBM45327 (preferred) 6-(2,6-Dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (source_name) BDBM45327 (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:BDBM45327 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45327 Open - 10.7270/Q21G0JQS
PubChem CID662811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1-c1nn2c(-c3ccco3)nnc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002458/BDB002458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002458/BDB002458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002458/BDB002458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002458/BDB002458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002458/BDB002458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45327 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1