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BDBM40372

E3L002039
Internal ID: BDB002039
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002039/BDB002039.sdf
Basic Properties
Compound ID
E3L002039
Internal ID
BDB002039
Molecular formula
C15H20ClFN2O3S
Molecular weight
362.854000
Exact mass
362.086719
XLogP
2.1570
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BVCZGIWUAVZBNX-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1
Aliases
BDBM40372 (preferred) N-(2-chloro-4-fluorobenzyl)-1-(ethylsulfonyl)piperidine-4-carboxamide (source_name) BDBM40372 (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:BDBM40372 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40372 Open - 10.7270/Q2BC3WZZ
PubChem CID3244069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002039/BDB002039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002039/BDB002039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002039/BDB002039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002039/BDB002039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002039/BDB002039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40372 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1