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BDBM45436

E3L002567
Internal ID: BDB002567
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002567/BDB002567.sdf
Basic Properties
Compound ID
E3L002567
Internal ID
BDB002567
Molecular formula
C21H27N3O5S2
Molecular weight
465.597000
Exact mass
465.139213
XLogP
1.6651
TPSA
103.8600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QCOZNACVOHCDTQ-UHFFFAOYSA-N
SMILES
CCC(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
Aliases
BDBM45436 (preferred) 1,4-bis(benzenesulfonyl)-N-butan-2-ylpiperazine-2-carboxamide (source_name) BDBM45436 (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:BDBM45436 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45436 Open - 10.7270/Q21G0JQS
PubChem CID2864284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002567/BDB002567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002567/BDB002567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002567/BDB002567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002567/BDB002567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002567/BDB002567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45436 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1