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BDBM50314728

E3L052174
Internal ID: BDB052174
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB052174/BDB052174.sdf
Basic Properties
Compound ID
E3L052174
Internal ID
BDB052174
Molecular formula
C16H15NO4
Molecular weight
285.299000
Exact mass
285.100108
XLogP
2.6833
TPSA
64.9600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 574.00000000 nM
1 activity record(s) imported
InChIKey
XPJOSLKXXOAVEN-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
Aliases
BDBM50314728 (preferred) 4-(((4-Methoxybenzoyl)oxy)imino)-2,6-dimethylcyclohexa-2,5-dienone (source_name) BDBM50314728 (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:BDBM50314728 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314728 Open - 10.7270/Q21G0JQS
PubChem CID710899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052174/BDB052174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052174/BDB052174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052174/BDB052174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052174/BDB052174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052174/BDB052174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50314728 IC50 574 nM Moderate DOI: 10.7270/Q21G0JQS 1