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BDBM45383

E3L002514
Internal ID: BDB002514
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002514/BDB002514.sdf
Basic Properties
Compound ID
E3L002514
Internal ID
BDB002514
Molecular formula
C15H13N3O2S2
Molecular weight
331.422000
Exact mass
331.044919
XLogP
2.8312
TPSA
63.1600
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CVIUMGCPNZDTIU-UHFFFAOYSA-N
SMILES
CC1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc12
Aliases
BDBM45383 (preferred) 4-[(2-Methyl-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole (source_name) BDBM45383 (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:BDBM45383 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45383 Open - 10.7270/Q21G0JQS
PubChem CID2943305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002514/BDB002514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002514/BDB002514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002514/BDB002514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002514/BDB002514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002514/BDB002514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45383 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1