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BDBM45513

E3L002644
Internal ID: BDB002644
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002644/BDB002644.sdf
Basic Properties
Compound ID
E3L002644
Internal ID
BDB002644
Molecular formula
C15H13NO4S2
Molecular weight
335.406000
Exact mass
335.028600
XLogP
2.7950
TPSA
72.8000
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 36219.00000000 nM
1 activity record(s) imported
InChIKey
NTMKNFQVFJKHQJ-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)ON=C2CCS(=O)(=O)c3sccc32)c1
Aliases
BDBM45513 (preferred) BDBM45513 (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:BDBM45513 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45513 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)ON=C2CCS(=O)(=O)c3sccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002644/BDB002644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002644/BDB002644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002644/BDB002644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002644/BDB002644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002644/BDB002644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45513 IC50 36219 nM Low DOI: 10.7270/Q21G0JQS 1