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BDBM40385

E3L002052
Internal ID: BDB002052
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002052/BDB002052.sdf
Basic Properties
Compound ID
E3L002052
Internal ID
BDB002052
Molecular formula
C14H13Cl2N3O3S
Molecular weight
374.249000
Exact mass
373.005468
XLogP
2.6476
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XWISOOCATLZOMD-UHFFFAOYSA-N
SMILES
CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl
Aliases
BDBM40385 (preferred) 2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-pyridin-3-ylacetamide (source_name) BDBM40385 (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:BDBM40385 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40385 Open - 10.7270/Q2BC3WZZ
PubChem CID1300520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002052/BDB002052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002052/BDB002052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002052/BDB002052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002052/BDB002052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002052/BDB002052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40385 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1