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1-[(2-Chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine

E3L002760
Internal ID: BDB002760
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002760/BDB002760.sdf
Basic Properties
Compound ID
E3L002760
Internal ID
BDB002760
Molecular formula
C20H25ClN2
Molecular weight
328.887000
Exact mass
328.170626
XLogP
4.0904
TPSA
6.4800
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FBMFTEOUAOEHTL-UHFFFAOYSA-N
SMILES
Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1
Aliases
BDBM45630 (preferred) 1-[(2-Chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine (source_name) BDBM45630 (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:BDBM45630 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45630 Open - 10.7270/Q21G0JQS
PubChem CID742594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002760/BDB002760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002760/BDB002760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002760/BDB002760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002760/BDB002760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002760/BDB002760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45630 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1