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BDBM45322

E3L002453
Internal ID: BDB002453
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002453/BDB002453.sdf
Basic Properties
Compound ID
E3L002453
Internal ID
BDB002453
Molecular formula
C11H14N2OS
Molecular weight
222.313000
Exact mass
222.082684
XLogP
2.0849
TPSA
45.7500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
15 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QKOBFNINEWREKY-UHFFFAOYSA-N
SMILES
C=CCSc1nc(C)c(CC=C)c(=O)[nH]1
Aliases
BDBM45322 (preferred) 6-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one (source_name) BDBM45322 (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:BDBM45322 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45322 Open - 10.7270/Q21G0JQS
PubChem CID135418926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nc(C)c(CC=C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002453/BDB002453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002453/BDB002453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002453/BDB002453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002453/BDB002453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002453/BDB002453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45322 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1