< Back to small molecule database

BDBM45662

E3L002792
Internal ID: BDB002792
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002792/BDB002792.sdf
Basic Properties
Compound ID
E3L002792
Internal ID
BDB002792
Molecular formula
C17H23Cl2NO2
Molecular weight
344.282000
Exact mass
343.110584
XLogP
4.8016
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZJSORPWYRKFLDQ-UHFFFAOYSA-N
SMILES
CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl
Aliases
BDBM45662 (preferred) 1-(2,6-Dimethylpiperidin-1-yl)propan-2-yl 2,4-dichlorobenzoate (source_name) BDBM45662 (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:BDBM45662 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45662 Open - 10.7270/Q21G0JQS
PubChem CID3957001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002792/BDB002792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002792/BDB002792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002792/BDB002792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002792/BDB002792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002792/BDB002792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45662 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1