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US11312723, Example 114

E3L025440
Internal ID: BDB025440
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025440/BDB025440.sdf
Basic Properties
Compound ID
E3L025440
Internal ID
BDB025440
Molecular formula
C18H21N5O3
Molecular weight
355.398000
Exact mass
355.164440
XLogP
1.8294
TPSA
102.4800
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
PGWLXGHQPXCGAD-UHFFFAOYSA-N
SMILES
COC(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1
Aliases
BDBM551947 (preferred) US11312723, Example 114 (source_name) BDBM551947 (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:BDBM551947 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551947 Open - 10.7270/Q2XK8JRC
PubChem CID155316226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025440/BDB025440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025440/BDB025440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025440/BDB025440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025440/BDB025440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025440/BDB025440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551947 IC50 450 nM Moderate DOI: 10.7270/Q2XK8JRC 1