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BDBM32763

E3L001631
Internal ID: BDB001631
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001631/BDB001631.sdf
Basic Properties
Compound ID
E3L001631
Internal ID
BDB001631
Molecular formula
C16H23NO4
Molecular weight
293.363000
Exact mass
293.162708
XLogP
1.9689
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XARYNIYAGVXTRM-UHFFFAOYSA-N
SMILES
CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1
Aliases
BDBM32763 (preferred) 2-(2-Ethoxy-4-hydroxymethyl-phenoxy)-1-piperidin-1-yl-ethanone (source_name) BDBM32763 (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:BDBM32763 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32763 Open - 10.7270/Q21G0JQS
PubChem CID655036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001631/BDB001631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001631/BDB001631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001631/BDB001631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001631/BDB001631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001631/BDB001631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32763 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1