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US11312723, Example 67

E3L025402
Internal ID: BDB025402
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025402/BDB025402.sdf
Basic Properties
Compound ID
E3L025402
Internal ID
BDB025402
Molecular formula
C18H20F3N5O3S
Molecular weight
443.451000
Exact mass
443.123895
XLogP
2.0414
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
WPRRIZXPHGBQTD-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4c3cccc4C(F)(F)F)c2C1
Aliases
BDBM551907 (preferred) US11312723, Example 67 (source_name) BDBM551907 (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:BDBM551907 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551907 Open - 10.7270/Q2XK8JRC
PubChem CID153231721 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)C3CCNc4c3cccc4C(F)(F)F)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025402/BDB025402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025402/BDB025402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025402/BDB025402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025402/BDB025402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025402/BDB025402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551907 IC50 150 nM Moderate DOI: 10.7270/Q2XK8JRC 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551907 IC50 >90000 nM Low DOI: 10.7270/Q2XK8JRC 1