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BDBM45313

E3L002444
Internal ID: BDB002444
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002444/BDB002444.sdf
Basic Properties
Compound ID
E3L002444
Internal ID
BDB002444
Molecular formula
C17H27NO6
Molecular weight
341.404000
Exact mass
341.183838
XLogP
0.9221
TPSA
69.6200
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DHHNIMNDKODRPF-UHFFFAOYSA-N
SMILES
COc1cc(COCC(O)CN2CCOCC2)cc(OC)c1OC
Aliases
BDBM45313 (preferred) 1-(Morpholin-4-yl)-3-[(3,4,5-trimethoxybenzyl)oxy]propan-2-ol (source_name) BDBM45313 (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:BDBM45313 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45313 Open - 10.7270/Q21G0JQS
PubChem CID655840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COCC(O)CN2CCOCC2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002444/BDB002444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002444/BDB002444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002444/BDB002444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002444/BDB002444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002444/BDB002444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45313 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1