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BDBM45431

E3L002562
Internal ID: BDB002562
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002562/BDB002562.sdf
Basic Properties
Compound ID
E3L002562
Internal ID
BDB002562
Molecular formula
C22H27N3O6S
Molecular weight
461.540000
Exact mass
461.162057
XLogP
1.8902
TPSA
116.2500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GBSRSSHSJWMPNZ-UHFFFAOYSA-N
SMILES
COc1ccccc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1
Aliases
BDBM45431 (preferred) N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (source_name) BDBM45431 (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:BDBM45431 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45431 Open - 10.7270/Q21G0JQS
PubChem CID2884589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002562/BDB002562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002562/BDB002562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002562/BDB002562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002562/BDB002562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002562/BDB002562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45431 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1