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BDBM45525

E3L002656
Internal ID: BDB002656
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002656/BDB002656.sdf
Basic Properties
Compound ID
E3L002656
Internal ID
BDB002656
Molecular formula
C13H12Cl2N2O4S2
Molecular weight
395.289000
Exact mass
393.961554
XLogP
3.4924
TPSA
75.7100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FTEBNUHKCHOBIO-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
Aliases
BDBM45525 (preferred) 2-[(3,4-dichloroanilino)carbonyl]-3-thienyl-N,N-dimethylsulfamate (source_name) BDBM45525 (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:BDBM45525 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45525 Open - 10.7270/Q21G0JQS
PubChem CID3830300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002656/BDB002656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002656/BDB002656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002656/BDB002656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002656/BDB002656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002656/BDB002656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45525 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1