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BDBM45636

E3L002766
Internal ID: BDB002766
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002766/BDB002766.sdf
Basic Properties
Compound ID
E3L002766
Internal ID
BDB002766
Molecular formula
C13H9FN4O2
Molecular weight
272.239000
Exact mass
272.070954
XLogP
1.9479
TPSA
86.9400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 237.00000000 nM
1 activity record(s) imported
InChIKey
QOEJNDOIEPTHBU-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1
Aliases
BDBM45636 (preferred) 1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine (source_name) BDBM45636 (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:BDBM45636 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45636 Open - 10.7270/Q21G0JQS
PubChem CID828589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002766/BDB002766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002766/BDB002766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002766/BDB002766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002766/BDB002766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002766/BDB002766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45636 IC50 237 nM Moderate DOI: 10.7270/Q21G0JQS 1