< Back to small molecule database

BDBM32853

E3L001669
Internal ID: BDB001669
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001669/BDB001669.sdf
Basic Properties
Compound ID
E3L001669
Internal ID
BDB001669
Molecular formula
C16H13NO5S
Molecular weight
331.349000
Exact mass
331.051444
XLogP
2.2199
TPSA
80.7500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8476.00000000 nM
1 activity record(s) imported
InChIKey
CFYUCVMWWSCWHI-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c(C)c1
Aliases
BDBM32853 (preferred) 2-{[(2,4-dimethylphenyl)sulfonyl]oxy}-1H-isoindole-1,3(2H)-dione (source_name) BDBM32853 (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:BDBM32853 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32853 Open - 10.7270/Q21G0JQS
PubChem CID2196572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001669/BDB001669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001669/BDB001669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001669/BDB001669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001669/BDB001669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001669/BDB001669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32853 IC50 8476 nM Low DOI: 10.7270/Q21G0JQS 1