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US11312723, Example 88

E3L025417
Internal ID: BDB025417
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025417/BDB025417.sdf
Basic Properties
Compound ID
E3L025417
Internal ID
BDB025417
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 80000.00000000 nM
1 activity record(s) imported
InChIKey
FASMVIXJPPMVMY-UHFFFAOYSA-N
SMILES
COC(=O)N1CCc2c(c(N)nn2C(=O)C2CCNc3ccccc32)C1
Aliases
BDBM551924 (preferred) US11312723, Example 88 (source_name) BDBM551924 (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:BDBM551924 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551924 Open - 10.7270/Q2XK8JRC
PubChem CID155316126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2c(c(N)nn2C(=O)C2CCNc3ccccc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025417/BDB025417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025417/BDB025417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025417/BDB025417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025417/BDB025417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025417/BDB025417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551924 IC50 80000 nM Low DOI: 10.7270/Q2XK8JRC 1