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4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

E3L002864
Internal ID: BDB002864
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002864/BDB002864.sdf
Basic Properties
Compound ID
E3L002864
Internal ID
BDB002864
Molecular formula
C13H17N3O2
Molecular weight
247.298000
Exact mass
247.132077
XLogP
0.7500
TPSA
61.4400
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ONFCNHRVFSKUIR-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NCCN2CCNC2=O)cc1
Aliases
BDBM45734 (preferred) 4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide (source_name) BDBM45734 (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:BDBM45734 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45734 Open - 10.7270/Q21G0JQS
PubChem CID2810721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NCCN2CCNC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002864/BDB002864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002864/BDB002864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002864/BDB002864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002864/BDB002864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002864/BDB002864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45734 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1