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US11312723, Example 196

E3L025514
Internal ID: BDB025514
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025514/BDB025514.sdf
Basic Properties
Compound ID
E3L025514
Internal ID
BDB025514
Molecular formula
C16H17FN4O2
Molecular weight
316.336000
Exact mass
316.133554
XLogP
1.9167
TPSA
82.1700
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
AOEYMISDWDSSAQ-JTQLQIEISA-N
SMILES
Nc1c2c(nn1C(=O)[C@H]1CCNc3ccc(F)cc31)COCC2
Aliases
BDBM552021 (preferred) US11312723, Example 196 (source_name) BDBM552021 (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:BDBM552021 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552021 Open - 10.7270/Q2XK8JRC
PubChem CID155316135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nn1C(=O)[C@H]1CCNc3ccc(F)cc31)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025514/BDB025514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025514/BDB025514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025514/BDB025514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025514/BDB025514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025514/BDB025514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM552021 IC50 80 nM High DOI: 10.7270/Q2XK8JRC 1