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BDBM45606

E3L002736
Internal ID: BDB002736
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002736/BDB002736.sdf
Basic Properties
Compound ID
E3L002736
Internal ID
BDB002736
Molecular formula
C22H24N4O3S
Molecular weight
424.526000
Exact mass
424.156912
XLogP
3.1405
TPSA
86.1100
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 595.00000000 nM
1 activity record(s) imported
InChIKey
PDAZNMVZHNWPAZ-UHFFFAOYSA-N
SMILES
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
Aliases
BDBM45606 (preferred) N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide (source_name) BDBM45606 (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:BDBM45606 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45606 Open - 10.7270/Q21G0JQS
PubChem CID1262768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002736/BDB002736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002736/BDB002736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002736/BDB002736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002736/BDB002736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002736/BDB002736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45606 IC50 595 nM Moderate DOI: 10.7270/Q21G0JQS 1