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US11312723, Example 123

E3L025448
Internal ID: BDB025448
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025448/BDB025448.sdf
Basic Properties
Compound ID
E3L025448
Internal ID
BDB025448
Molecular formula
C19H24N6O2
Molecular weight
368.441000
Exact mass
368.196074
XLogP
1.7446
TPSA
96.4900
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
ADNOHCXGLXWXPC-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1
Aliases
BDBM551955 (preferred) US11312723, Example 123 (source_name) BDBM551955 (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:BDBM551955 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551955 Open - 10.7270/Q2XK8JRC
PubChem CID146922913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025448/BDB025448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025448/BDB025448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025448/BDB025448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025448/BDB025448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025448/BDB025448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551955 IC50 350 nM Moderate DOI: 10.7270/Q2XK8JRC 1