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BDBM45352

E3L002483
Internal ID: BDB002483
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002483/BDB002483.sdf
Basic Properties
Compound ID
E3L002483
Internal ID
BDB002483
Molecular formula
C11H11BrN4O2
Molecular weight
311.139000
Exact mass
310.006538
XLogP
2.0271
TPSA
72.5300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JXFDBLZYQDOQSY-UHFFFAOYSA-N
SMILES
CCOc1cc(C=Nn2cnnc2)cc(Br)c1O
Aliases
BDBM45352 (preferred) 2-Bromo-6-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenol (source_name) BDBM45352 (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:BDBM45352 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45352 Open - 10.7270/Q21G0JQS
PubChem CID551034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C=Nn2cnnc2)cc(Br)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002483/BDB002483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002483/BDB002483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002483/BDB002483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002483/BDB002483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002483/BDB002483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45352 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1