< Back to small molecule database

BDBM40365

E3L002032
Internal ID: BDB002032
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002032/BDB002032.sdf
Basic Properties
Compound ID
E3L002032
Internal ID
BDB002032
Molecular formula
C22H27N3O6S
Molecular weight
461.540000
Exact mass
461.162057
XLogP
2.0880
TPSA
105.2500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SNURVLFRIAOHEI-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)CC1
Aliases
BDBM40365 (preferred) Ethyl 4-[4-({[(4-methoxyphenyl)sulfonyl]amino}methyl)benzoyl]piperazine-1-carboxylate (source_name) BDBM40365 (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:BDBM40365 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40365 Open - 10.7270/Q2BC3WZZ
PubChem CID3241212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002032/BDB002032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002032/BDB002032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002032/BDB002032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002032/BDB002032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002032/BDB002032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40365 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1