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BDBM40335

E3L002002
Internal ID: BDB002002
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002002/BDB002002.sdf
Basic Properties
Compound ID
E3L002002
Internal ID
BDB002002
Molecular formula
C16H22N2O4S
Molecular weight
338.429000
Exact mass
338.130028
XLogP
0.9774
TPSA
90.4900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GJNJTCMFMPRCGZ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)C[S+]([O-])CC(=O)NCC2CCCO2)cc1
Aliases
BDBM40335 (preferred) 2-{[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-methanesulfinyl}-N-p-tolyl-acetamide (source_name) BDBM40335 (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:BDBM40335 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40335 Open - 10.7270/Q2BC3WZZ
PubChem CID651444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)C[S+]([O-])CC(=O)NCC2CCCO2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002002/BDB002002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002002/BDB002002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002002/BDB002002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002002/BDB002002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002002/BDB002002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40335 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1