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BDBM45357

E3L002488
Internal ID: BDB002488
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002488/BDB002488.sdf
Basic Properties
Compound ID
E3L002488
Internal ID
BDB002488
Molecular formula
C16H20N2O2S
Molecular weight
304.415000
Exact mass
304.124549
XLogP
3.7802
TPSA
55.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PKULWLFWWCBXBH-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C
Aliases
BDBM45357 (preferred) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide (source_name) BDBM45357 (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:BDBM45357 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45357 Open - 10.7270/Q21G0JQS
PubChem CID2119828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002488/BDB002488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002488/BDB002488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002488/BDB002488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002488/BDB002488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002488/BDB002488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45357 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1