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3-(dimethylamino)-2-hydroximino-N-(p-tolyl)propionamide

E3L002501
Internal ID: BDB002501
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002501/BDB002501.sdf
Basic Properties
Compound ID
E3L002501
Internal ID
BDB002501
Molecular formula
C12H17N3O2
Molecular weight
235.287000
Exact mass
235.132077
XLogP
1.6301
TPSA
61.7700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FGQPOJWCIMHHIJ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)C(CN(C)C)N=O)cc1
Aliases
BDBM45370 (preferred) 3-(dimethylamino)-2-hydroximino-N-(p-tolyl)propionamide (source_name) BDBM45370 (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:BDBM45370 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45370 Open - 10.7270/Q21G0JQS
PubChem CID91896655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)C(CN(C)C)N=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002501/BDB002501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002501/BDB002501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002501/BDB002501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002501/BDB002501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002501/BDB002501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45370 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1