< Back to small molecule database

US11312723, Example 25

E3L025365
Internal ID: BDB025365
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025365/BDB025365.sdf
Basic Properties
Compound ID
E3L025365
Internal ID
BDB025365
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 40000.00000000 nM
1 activity record(s) imported
InChIKey
HOYWIOSQHZBGGV-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(C(F)(F)F)cc43)c2C1
Aliases
BDBM551867 (preferred) US11312723, Example 25 (source_name) BDBM551867 (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:BDBM551867 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551867 Open - 10.7270/Q2XK8JRC
PubChem CID147819584 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(C(F)(F)F)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025365/BDB025365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025365/BDB025365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025365/BDB025365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025365/BDB025365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025365/BDB025365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551867 IC50 40000 nM Low DOI: 10.7270/Q2XK8JRC 1