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BDBM45616

E3L002746
Internal ID: BDB002746
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002746/BDB002746.sdf
Basic Properties
Compound ID
E3L002746
Internal ID
BDB002746
Molecular formula
C20H25N5O3
Molecular weight
383.452000
Exact mass
383.195740
XLogP
0.8343
TPSA
87.6600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JONNTFLXBWNFIC-UHFFFAOYSA-N
SMILES
COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1
Aliases
BDBM45616 (preferred) 2-[1-(2-methoxybenzyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide (source_name) BDBM45616 (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:BDBM45616 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45616 Open - 10.7270/Q21G0JQS
PubChem CID16190777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002746/BDB002746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002746/BDB002746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002746/BDB002746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002746/BDB002746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002746/BDB002746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45616 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1