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BDBM45289

E3L002420
Internal ID: BDB002420
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002420/BDB002420.sdf
Basic Properties
Compound ID
E3L002420
Internal ID
BDB002420
Molecular formula
C22H27N3O6S2
Molecular weight
493.607000
Exact mass
493.134128
XLogP
1.4210
TPSA
104.3000
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UZYRITPJTJTRGM-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1
Aliases
BDBM45289 (preferred) 1-(4-{4-[3-(Morpholine-4-sulfonyl)-benzenesulfonyl]-piperazin-1-yl}-phenyl)-ethanone (source_name) BDBM45289 (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:BDBM45289 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45289 Open - 10.7270/Q21G0JQS
PubChem CID644974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002420/BDB002420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002420/BDB002420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002420/BDB002420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002420/BDB002420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002420/BDB002420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45289 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1