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1-[4-(Azepane-1-carbonyl)phenyl]pyrrolidin-2-one

E3L002506
Internal ID: BDB002506
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002506/BDB002506.sdf
Basic Properties
Compound ID
E3L002506
Internal ID
BDB002506
Molecular formula
C17H22N2O2
Molecular weight
286.375000
Exact mass
286.168128
XLogP
2.8296
TPSA
40.6200
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QSRLSFVKIVMJAJ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1
Aliases
BDBM45375 (preferred) 1-[4-(Azepane-1-carbonyl)phenyl]pyrrolidin-2-one (source_name) BDBM45375 (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:BDBM45375 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45375 Open - 10.7270/Q21G0JQS
PubChem CID3241410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002506/BDB002506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002506/BDB002506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002506/BDB002506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002506/BDB002506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002506/BDB002506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45375 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1