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US11312723, Example 50

E3L025388
Internal ID: BDB025388
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025388/BDB025388.sdf
Basic Properties
Compound ID
E3L025388
Internal ID
BDB025388
Molecular formula
C23H25N5O3S
Molecular weight
451.552000
Exact mass
451.167811
XLogP
2.6896
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 80000.00000000 nM
1 activity record(s) imported
InChIKey
QQARPEDNHHBOQS-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(-c5ccccc5)cc43)c2C1
Aliases
BDBM551890 (preferred) US11312723, Example 50 (source_name) BDBM551890 (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:BDBM551890 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551890 Open - 10.7270/Q2XK8JRC
PubChem CID146698000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(-c5ccccc5)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025388/BDB025388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025388/BDB025388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025388/BDB025388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025388/BDB025388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025388/BDB025388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551890 IC50 >80000 nM Low DOI: 10.7270/Q2XK8JRC 1