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BDBM45554

E3L002684
Internal ID: BDB002684
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002684/BDB002684.sdf
Basic Properties
Compound ID
E3L002684
Internal ID
BDB002684
Molecular formula
C23H22N2O3
Molecular weight
374.440000
Exact mass
374.163043
XLogP
4.6897
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FDBSXCIQRBGVFP-UHFFFAOYSA-N
SMILES
COc1cccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)c1
Aliases
BDBM45554 (preferred) N-(3-acetylphenyl)-2-(3-methoxyanilino)-2-phenylacetamide (source_name) BDBM45554 (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:BDBM45554 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45554 Open - 10.7270/Q21G0JQS
PubChem CID4880588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002684/BDB002684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002684/BDB002684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002684/BDB002684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002684/BDB002684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002684/BDB002684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45554 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1