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4,6-Difluoro-2-pyrrolidin-1-yl-1,3-benzothiazole

E3L002728
Internal ID: BDB002728
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002728/BDB002728.sdf
Basic Properties
Compound ID
E3L002728
Internal ID
BDB002728
Molecular formula
C11H10F2N2S
Molecular weight
240.278000
Exact mass
240.053276
XLogP
3.1747
TPSA
16.1300
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GLMSPRQFIUTZAB-UHFFFAOYSA-N
SMILES
Fc1cc(F)c2nc(N3CCCC3)sc2c1
Aliases
BDBM45598 (preferred) 4,6-Difluoro-2-pyrrolidin-1-yl-1,3-benzothiazole (source_name) BDBM45598 (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:BDBM45598 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45598 Open - 10.7270/Q21G0JQS
PubChem CID7110153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cc(F)c2nc(N3CCCC3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002728/BDB002728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002728/BDB002728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002728/BDB002728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002728/BDB002728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002728/BDB002728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45598 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1