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US11312723, Example 175

E3L025497
Internal ID: BDB025497
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025497/BDB025497.sdf
Basic Properties
Compound ID
E3L025497
Internal ID
BDB025497
Molecular formula
C19H25N5O
Molecular weight
339.443000
Exact mass
339.205910
XLogP
2.3913
TPSA
76.1800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
PMFTTZLUAHTUDS-UHFFFAOYSA-N
SMILES
CCN1CCc2c(N)nn(C(=O)C3CCNc4c(C)cccc43)c2C1
Aliases
BDBM552004 (preferred) US11312723, Example 175 (source_name) BDBM552004 (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:BDBM552004 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552004 Open - 10.7270/Q2XK8JRC
PubChem CID148932596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCc2c(N)nn(C(=O)C3CCNc4c(C)cccc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025497/BDB025497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025497/BDB025497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025497/BDB025497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025497/BDB025497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025497/BDB025497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM552004 IC50 50000 nM Low DOI: 10.7270/Q2XK8JRC 1