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US11312723, Example 16

E3L025356
Internal ID: BDB025356
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025356/BDB025356.sdf
Basic Properties
Compound ID
E3L025356
Internal ID
BDB025356
Molecular formula
C17H20FN5O3S
Molecular weight
393.444000
Exact mass
393.127089
XLogP
1.1617
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
XWCADRXAUCPOOB-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccc(F)cc43)c2N)C1
Aliases
BDBM551858 (preferred) US11312723, Example 16 (source_name) BDBM551858 (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:BDBM551858 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551858 Open - 10.7270/Q2XK8JRC
PubChem CID149297550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccc(F)cc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025356/BDB025356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025356/BDB025356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025356/BDB025356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025356/BDB025356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025356/BDB025356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551858 IC50 60 nM High DOI: 10.7270/Q2XK8JRC 1