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US11312723, Example 117

E3L025443
Internal ID: BDB025443
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025443/BDB025443.sdf
Basic Properties
Compound ID
E3L025443
Internal ID
BDB025443
Molecular formula
C24H25N5O3
Molecular weight
431.496000
Exact mass
431.195740
XLogP
3.3998
TPSA
102.4800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 45000.00000000 nM
1 activity record(s) imported
InChIKey
FAJNLUJGBBCROW-UHFFFAOYSA-N
SMILES
Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(C(=O)OCc1ccccc1)C2
Aliases
BDBM551950 (preferred) US11312723, Example 117 (source_name) BDBM551950 (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:BDBM551950 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551950 Open - 10.7270/Q2XK8JRC
PubChem CID147463535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(C(=O)OCc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025443/BDB025443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025443/BDB025443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025443/BDB025443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025443/BDB025443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025443/BDB025443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551950 IC50 45000 nM Low DOI: 10.7270/Q2XK8JRC 1