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BDBM45698

E3L002828
Internal ID: BDB002828
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002828/BDB002828.sdf
Basic Properties
Compound ID
E3L002828
Internal ID
BDB002828
Molecular formula
C22H27N3O5S
Molecular weight
445.541000
Exact mass
445.167142
XLogP
2.1900
TPSA
107.0200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IZPRAKDROYCAJQ-UHFFFAOYSA-N
SMILES
Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
Aliases
BDBM45698 (preferred) N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (source_name) BDBM45698 (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:BDBM45698 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45698 Open - 10.7270/Q21G0JQS
PubChem CID3649208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002828/BDB002828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002828/BDB002828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002828/BDB002828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002828/BDB002828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002828/BDB002828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45698 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1