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BDBM45713

E3L002843
Internal ID: BDB002843
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002843/BDB002843.sdf
Basic Properties
Compound ID
E3L002843
Internal ID
BDB002843
Molecular formula
C12H10N2O5
Molecular weight
262.221000
Exact mass
262.058971
XLogP
1.9195
TPSA
91.0300
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 12600.00000000 nM
1 activity record(s) imported
InChIKey
AVHSXBWDROAZHU-UITAMQMPSA-N
SMILES
COc1ccc(/C=C2\N=C(C)OC2=O)cc1[N+](=O)[O-]
Aliases
BDBM45713 (preferred) (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (source_name) BDBM45713 (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:BDBM45713 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45713 Open - 10.7270/Q21G0JQS
PubChem CID1920706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\N=C(C)OC2=O)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002843/BDB002843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002843/BDB002843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002843/BDB002843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002843/BDB002843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002843/BDB002843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45713 IC50 12600 nM Low DOI: 10.7270/Q21G0JQS 1