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BDBM45681

E3L002811
Internal ID: BDB002811
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002811/BDB002811.sdf
Basic Properties
Compound ID
E3L002811
Internal ID
BDB002811
Molecular formula
C15H15ClN2O3S
Molecular weight
338.816000
Exact mass
338.049191
XLogP
3.6334
TPSA
68.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JUNVWGHSLSEQOU-UHFFFAOYSA-N
SMILES
CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C
Aliases
BDBM45681 (preferred) N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-chloro-2-methylphenoxy)acetamide (source_name) BDBM45681 (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:BDBM45681 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45681 Open - 10.7270/Q21G0JQS
PubChem CID3707383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002811/BDB002811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002811/BDB002811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002811/BDB002811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002811/BDB002811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002811/BDB002811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45681 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1