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BDBM45607

E3L002737
Internal ID: BDB002737
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002737/BDB002737.sdf
Basic Properties
Compound ID
E3L002737
Internal ID
BDB002737
Molecular formula
C16H12F3NO3
Molecular weight
323.270000
Exact mass
323.076928
XLogP
3.5354
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NIPGCGRYZHTRCC-UHFFFAOYSA-N
SMILES
O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1
Aliases
BDBM45607 (preferred) 2-(4-formylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide (source_name) BDBM45607 (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:BDBM45607 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45607 Open - 10.7270/Q21G0JQS
PubChem CID2222433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002737/BDB002737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002737/BDB002737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002737/BDB002737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002737/BDB002737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002737/BDB002737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45607 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1