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US11312723, Example 89

E3L025418
Internal ID: BDB025418
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025418/BDB025418.sdf
Basic Properties
Compound ID
E3L025418
Internal ID
BDB025418
Molecular formula
C18H22N6O2
Molecular weight
354.414000
Exact mass
354.180424
XLogP
1.4024
TPSA
105.2800
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
PNLFHSDPSSXZMZ-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2nn(C(=O)C3CCNc4ccccc43)c(N)c2C1
Aliases
BDBM551925 (preferred) US11312723, Example 89 (source_name) BDBM551925 (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:BDBM551925 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551925 Open - 10.7270/Q2XK8JRC
PubChem CID155316147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2nn(C(=O)C3CCNc4ccccc43)c(N)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025418/BDB025418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025418/BDB025418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025418/BDB025418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025418/BDB025418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025418/BDB025418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551925 IC50 800 nM Moderate DOI: 10.7270/Q2XK8JRC 1