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BDBM45520

E3L002651
Internal ID: BDB002651
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002651/BDB002651.sdf
Basic Properties
Compound ID
E3L002651
Internal ID
BDB002651
Molecular formula
C25H22FN3O2S
Molecular weight
447.535000
Exact mass
447.141676
XLogP
5.4428
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SRTIJFGIXUBGAF-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F
Aliases
BDBM45520 (preferred) 2-Fluoro-N-[1-(phenothiazine-10-carbonyl)-piperidin-4-yl]-benzamide (source_name) BDBM45520 (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:BDBM45520 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45520 Open - 10.7270/Q21G0JQS
PubChem CID3218494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002651/BDB002651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002651/BDB002651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002651/BDB002651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002651/BDB002651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002651/BDB002651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45520 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1