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BDBM40356

E3L002023
Internal ID: BDB002023
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002023/BDB002023.sdf
Basic Properties
Compound ID
E3L002023
Internal ID
BDB002023
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
2.6797
TPSA
68.5200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IZBABRHCSGGXAW-UHFFFAOYSA-N
SMILES
CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
Aliases
BDBM40356 (preferred) 2-ethoxy-N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)acetamide (source_name) BDBM40356 (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:BDBM40356 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40356 Open - 10.7270/Q2BC3WZZ
PubChem CID3237391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002023/BDB002023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002023/BDB002023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002023/BDB002023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002023/BDB002023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002023/BDB002023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40356 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1