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BDBM32857

E3L001671
Internal ID: BDB001671
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001671/BDB001671.sdf
Basic Properties
Compound ID
E3L001671
Internal ID
BDB001671
Molecular formula
C14H9NO5S
Molecular weight
303.295000
Exact mass
303.020143
XLogP
1.6031
TPSA
80.7500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1605.00000000 nM
1 activity record(s) imported
InChIKey
BFCNIOLRCHODJL-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1
Aliases
BDBM32857 (preferred) Benzenesulfonic acid 1,3-dioxo-1,3-dihydro-isoindol-2-yl ester (source_name) BDBM32857 (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:BDBM32857 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32857 Open - 10.7270/Q21G0JQS
PubChem CID278068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001671/BDB001671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001671/BDB001671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001671/BDB001671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001671/BDB001671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001671/BDB001671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32857 IC50 1605 nM Low DOI: 10.7270/Q21G0JQS 1