< Back to small molecule database

BDBM45420

E3L002551
Internal ID: BDB002551
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002551/BDB002551.sdf
Basic Properties
Compound ID
E3L002551
Internal ID
BDB002551
Molecular formula
C15H14FN5OS
Molecular weight
331.376000
Exact mass
331.090309
XLogP
2.6110
TPSA
72.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KIYHBSWBCQZPFD-UHFFFAOYSA-N
SMILES
Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1
Aliases
BDBM45420 (preferred) 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (source_name) BDBM45420 (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:BDBM45420 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45420 Open - 10.7270/Q21G0JQS
PubChem CID715198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002551/BDB002551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002551/BDB002551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002551/BDB002551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002551/BDB002551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002551/BDB002551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45420 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1