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N-[4-(1-cyanocyclopentyl)phenyl]-2-fluorobenzamide

E3L002667
Internal ID: BDB002667
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002667/BDB002667.sdf
Basic Properties
Compound ID
E3L002667
Internal ID
BDB002667
Molecular formula
C19H17FN2O
Molecular weight
308.356000
Exact mass
308.132491
XLogP
4.4134
TPSA
52.8900
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NPJCZPMYQRFMMB-UHFFFAOYSA-N
SMILES
N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1
Aliases
BDBM45537 (preferred) N-[4-(1-cyanocyclopentyl)phenyl]-2-fluorobenzamide (source_name) BDBM45537 (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:BDBM45537 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45537 Open - 10.7270/Q21G0JQS
PubChem CID975128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002667/BDB002667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002667/BDB002667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002667/BDB002667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002667/BDB002667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002667/BDB002667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45537 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1