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BDBM45320

E3L002451
Internal ID: BDB002451
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002451/BDB002451.sdf
Basic Properties
Compound ID
E3L002451
Internal ID
BDB002451
Molecular formula
C17H16N2O5S
Molecular weight
360.391000
Exact mass
360.077993
XLogP
2.0225
TPSA
85.8000
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AOBWYIJNNZTAQF-UHFFFAOYSA-N
SMILES
COc1ccc(C2C(C(C)=O)C(=O)C(=O)N2c2nccs2)cc1OC
Aliases
BDBM45320 (preferred) 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-thiazolyl)-2H-pyrrol-5-one (source_name) BDBM45320 (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:BDBM45320 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45320 Open - 10.7270/Q21G0JQS
PubChem CID91896647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2C(C(C)=O)C(=O)C(=O)N2c2nccs2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002451/BDB002451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002451/BDB002451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002451/BDB002451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002451/BDB002451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002451/BDB002451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45320 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1