< Back to small molecule database

1-[(5-Bromo-2-thienyl)sulfonyl]-4-methylpiperazine

E3L001981
Internal ID: BDB001981
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001981/BDB001981.sdf
Basic Properties
Compound ID
E3L001981
Internal ID
BDB001981
Molecular formula
C9H13BrN2O2S2
Molecular weight
325.253000
Exact mass
323.960182
XLogP
1.4467
TPSA
40.6200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BFZGLUYSKKBVIJ-UHFFFAOYSA-N
SMILES
CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
Aliases
BDBM39535 (preferred) 1-[(5-Bromo-2-thienyl)sulfonyl]-4-methylpiperazine (source_name) BDBM39535 (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:BDBM39535 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM39535 Open - 10.7270/Q21G0JQS
PubChem CID662157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001981/BDB001981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001981/BDB001981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001981/BDB001981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001981/BDB001981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001981/BDB001981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM39535 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1