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Z3689259904

E3L065761
Internal ID: LIG000331
MGDE3-ligand related No standardized activity value Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000331/LIG000331.sdf
Basic Properties
Compound ID
E3L065761
Internal ID
LIG000331
Molecular formula
C12H11N5O3
Molecular weight
273.252000
Exact mass
273.086189
XLogP
-0.6486
TPSA
119.9700
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
DXZBHVQOULDEPN-UHFFFAOYSA-N
SMILES
Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12
Aliases
Z3689259904 (preferred) TD-106 (synonym) TD-106 (source_name) TD-106 (source_name) e3_ligand:6 (source_id) MolGlueDB:826 (source_id) MolGlueDB:826 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:6 high
; deduplicated e3_ligand:6 into MolGlueDB:826; exact_duplicate; Tanimoto 1.0
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB826 Open -
e3_ligand 6 Open - 10.1016/j.ejmech.2019.01.023
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
e3_ligand:6 TD-106 exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:826; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000331/LIG000331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000331/LIG000331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000331/LIG000331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000331/LIG000331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000331/LIG000331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.