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[2-(4-Acetylanilino)-2-oxoethyl] 2-acetamidoacetate

E3L002015
Internal ID: BDB002015
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002015/BDB002015.sdf
Basic Properties
Compound ID
E3L002015
Internal ID
BDB002015
Molecular formula
C14H16N2O5
Molecular weight
292.291000
Exact mass
292.105922
XLogP
0.5070
TPSA
101.5700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WLWAKHVTQODTJV-UHFFFAOYSA-N
SMILES
CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
Aliases
BDBM40348 (preferred) [2-(4-Acetylanilino)-2-oxoethyl] 2-acetamidoacetate (source_name) BDBM40348 (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:BDBM40348 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40348 Open - 10.7270/Q2BC3WZZ
PubChem CID2418751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002015/BDB002015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002015/BDB002015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002015/BDB002015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002015/BDB002015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002015/BDB002015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40348 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1