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BDBM32849

E3L001667
Internal ID: BDB001667
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001667/BDB001667.sdf
Basic Properties
Compound ID
E3L001667
Internal ID
BDB001667
Molecular formula
C18H17NO5S
Molecular weight
359.403000
Exact mass
359.082744
XLogP
2.8368
TPSA
80.7500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 12908.00000000 nM
1 activity record(s) imported
InChIKey
QVHBEADFXGHPAA-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C
Aliases
BDBM32849 (preferred) 2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione (source_name) BDBM32849 (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:BDBM32849 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32849 Open - 10.7270/Q21G0JQS
PubChem CID2238214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001667/BDB001667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001667/BDB001667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001667/BDB001667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001667/BDB001667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001667/BDB001667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32849 IC50 12908 nM Low DOI: 10.7270/Q21G0JQS 1