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BDBM45555

E3L002685
Internal ID: BDB002685
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002685/BDB002685.sdf
Basic Properties
Compound ID
E3L002685
Internal ID
BDB002685
Molecular formula
C16H19N2O2+
Molecular weight
271.340000
Exact mass
271.144104
XLogP
1.9986
TPSA
26.4000
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OJONFUYEVNZGMS-UHFFFAOYSA-N
SMILES
COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1
Aliases
BDBM45555 (preferred) 1-(2,4-Dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium (source_name) BDBM45555 (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:BDBM45555 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45555 Open - 10.7270/Q21G0JQS
PubChem CID852097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002685/BDB002685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002685/BDB002685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002685/BDB002685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002685/BDB002685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002685/BDB002685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45555 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1