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N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide

E3L001697
Internal ID: BDB001697
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001697/BDB001697.sdf
Basic Properties
Compound ID
E3L001697
Internal ID
BDB001697
Molecular formula
C18H17NO2S
Molecular weight
311.406000
Exact mass
311.098000
XLogP
2.9668
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OHQVBBHTUGGVNK-UHFFFAOYSA-N
SMILES
O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1
Aliases
BDBM33001 (preferred) N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide (source_name) BDBM33001 (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:BDBM33001 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33001 Open - 10.7270/Q21G0JQS
PubChem CID3136355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001697/BDB001697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001697/BDB001697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001697/BDB001697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001697/BDB001697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001697/BDB001697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33001 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1