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BDBM45652

E3L002782
Internal ID: BDB002782
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002782/BDB002782.sdf
Basic Properties
Compound ID
E3L002782
Internal ID
BDB002782
Molecular formula
C16H26N2O3S
Molecular weight
326.462000
Exact mass
326.166414
XLogP
2.0945
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UWJPTIIJIIPTCE-UHFFFAOYSA-N
SMILES
CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O
Aliases
BDBM45652 (preferred) N-cyclohexyl-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide (source_name) BDBM45652 (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:BDBM45652 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45652 Open - 10.7270/Q21G0JQS
PubChem CID3522024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002782/BDB002782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002782/BDB002782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002782/BDB002782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002782/BDB002782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002782/BDB002782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45652 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1