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US11312723, Example 3

E3L025343
Internal ID: BDB025343
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025343/BDB025343.sdf
Basic Properties
Compound ID
E3L025343
Internal ID
BDB025343
Molecular formula
C16H20ClN5O
Molecular weight
333.823000
Exact mass
333.135638
XLogP
2.1950
TPSA
79.9400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
FRESKFJHYUCMED-UHFFFAOYSA-N
SMILES
CN1CCc2nn(C(=O)C3CCCc4[nH]c(Cl)cc43)c(N)c2C1
Aliases
BDBM551845 (preferred) US11312723, Example 3 (source_name) BDBM551845 (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:BDBM551845 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551845 Open - 10.7270/Q2XK8JRC
PubChem CID147553289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2nn(C(=O)C3CCCc4[nH]c(Cl)cc43)c(N)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025343/BDB025343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025343/BDB025343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025343/BDB025343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025343/BDB025343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025343/BDB025343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551845 IC50 350 nM Moderate DOI: 10.7270/Q2XK8JRC 1