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US11312723, Example 129

E3L025453
Internal ID: BDB025453
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025453/BDB025453.sdf
Basic Properties
Compound ID
E3L025453
Internal ID
BDB025453
Molecular formula
C18H24N6O3S
Molecular weight
404.496000
Exact mass
404.163060
XLogP
0.8694
TPSA
113.5600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
XAZUVJFHWIGCJR-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1
Aliases
BDBM551960 (preferred) US11312723, Example 129 (source_name) BDBM551960 (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:BDBM551960 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551960 Open - 10.7270/Q2XK8JRC
PubChem CID149181261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025453/BDB025453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025453/BDB025453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025453/BDB025453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025453/BDB025453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025453/BDB025453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551960 IC50 250 nM Moderate DOI: 10.7270/Q2XK8JRC 1