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US11312723, Example 135

E3L025458
Internal ID: BDB025458
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025458/BDB025458.sdf
Basic Properties
Compound ID
E3L025458
Internal ID
BDB025458
Molecular formula
C17H21N5O3S
Molecular weight
375.454000
Exact mass
375.136511
XLogP
1.0226
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
IPIZXXQYPIZSIZ-LBPRGKRZSA-N
SMILES
CS(=O)(=O)N1CCc2c(nn(C(=O)[C@H]3CCNc4ccccc43)c2N)C1
Aliases
BDBM551965 (preferred) US11312723, Example 135 (source_name) BDBM551965 (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:BDBM551965 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551965 Open - 10.7270/Q2XK8JRC
PubChem CID155316114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c(nn(C(=O)[C@H]3CCNc4ccccc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025458/BDB025458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025458/BDB025458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025458/BDB025458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025458/BDB025458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025458/BDB025458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551965 IC50 80 nM High DOI: 10.7270/Q2XK8JRC 1