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US11312723, Example 137

E3L025460
Internal ID: BDB025460
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025460/BDB025460.sdf
Basic Properties
Compound ID
E3L025460
Internal ID
BDB025460
Molecular formula
C19H24FN5O3S
Molecular weight
421.498000
Exact mass
421.158389
XLogP
1.9403
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
GYQFRZHICKUFQN-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(F)cc43)c2C1
Aliases
BDBM551967 (preferred) US11312723, Example 137 (source_name) BDBM551967 (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:BDBM551967 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551967 Open - 10.7270/Q2XK8JRC
PubChem CID147732137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(F)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025460/BDB025460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025460/BDB025460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025460/BDB025460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025460/BDB025460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025460/BDB025460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551967 IC50 7000 nM Low DOI: 10.7270/Q2XK8JRC 1