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US11312723, Example 120

E3L025446
Internal ID: BDB025446
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025446/BDB025446.sdf
Basic Properties
Compound ID
E3L025446
Internal ID
BDB025446
Molecular formula
C19H23N5O2
Molecular weight
353.426000
Exact mass
353.185175
XLogP
1.9996
TPSA
93.2500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
JJVUMSKHHYLWHE-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccccc43)c2C1
Aliases
BDBM551953 (preferred) US11312723, Example 120 (source_name) BDBM551953 (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:BDBM551953 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551953 Open - 10.7270/Q2XK8JRC
PubChem CID155316103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccccc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025446/BDB025446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025446/BDB025446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025446/BDB025446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025446/BDB025446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025446/BDB025446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551953 IC50 15000 nM Low DOI: 10.7270/Q2XK8JRC 1