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BDBM45561

E3L002691
Internal ID: BDB002691
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002691/BDB002691.sdf
Basic Properties
Compound ID
E3L002691
Internal ID
BDB002691
Molecular formula
C21H19FN4OS
Molecular weight
394.475000
Exact mass
394.126360
XLogP
4.0461
TPSA
65.9600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RCBSDKHPNVVQHC-UHFFFAOYSA-N
SMILES
Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(F)cc1
Aliases
BDBM45561 (preferred) 3-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (source_name) BDBM45561 (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:BDBM45561 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45561 Open - 10.7270/Q21G0JQS
PubChem CID2457362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002691/BDB002691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002691/BDB002691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002691/BDB002691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002691/BDB002691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002691/BDB002691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45561 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1