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BDBM45544

E3L002674
Internal ID: BDB002674
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002674/BDB002674.sdf
Basic Properties
Compound ID
E3L002674
Internal ID
BDB002674
Molecular formula
C23H21N4OS+
Molecular weight
401.515000
Exact mass
401.143059
XLogP
4.1510
TPSA
50.8000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KPOVWBYKXSITCX-UHFFFAOYSA-O
SMILES
O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1
Aliases
BDBM45544 (preferred) 1-{2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl}-3-phenyl-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium (source_name) BDBM45544 (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:BDBM45544 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45544 Open - 10.7270/Q21G0JQS
PubChem CID1996395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002674/BDB002674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002674/BDB002674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002674/BDB002674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002674/BDB002674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002674/BDB002674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45544 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1