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BDBM45376

E3L002507
Internal ID: BDB002507
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002507/BDB002507.sdf
Basic Properties
Compound ID
E3L002507
Internal ID
BDB002507
Molecular formula
C12H11FN2OS
Molecular weight
250.298000
Exact mass
250.057612
XLogP
2.5511
TPSA
24.8300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GVOXLTHOISSAGB-UHFFFAOYSA-N
SMILES
COc1ccc(C2=CSC3=NCCN23)cc1F
Aliases
BDBM45376 (preferred) 3-(3-Fluoro-4-methoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole (source_name) BDBM45376 (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:BDBM45376 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45376 Open - 10.7270/Q21G0JQS
PubChem CID685381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=CSC3=NCCN23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002507/BDB002507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002507/BDB002507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002507/BDB002507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002507/BDB002507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002507/BDB002507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45376 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1