< Back to small molecule database

TX-16

E3L066759
Internal ID: LIG001329
E3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001329/LIG001329.sdf
Basic Properties
Compound ID
E3L066759
Internal ID
LIG001329
Molecular formula
C16H15N3O4
Molecular weight
313.313000
Exact mass
313.106256
XLogP
0.0332
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 1400.00000000 nM
2 activity record(s) imported
InChIKey
RNXFHBLKGAWWBL-UHFFFAOYSA-N
SMILES
CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O
Aliases
TX-16 (preferred) BDBM50628761 (source_id) e3_ligand:126 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628761 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:126 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 126 Open -
BindingDB BDBM50628761 Open - 10.1021/acs.jmedchem.3c01264; 10.7270/Q20C51FJ PMID: 37683104; 39132814
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50628761 BDBM50628761 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001329/LIG001329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001329/LIG001329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001329/LIG001329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001329/LIG001329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001329/LIG001329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50628761 Ki 1400 nM Low DOI: 10.1021/acs.jmedchem.3c01264
PMID: 37683104 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50628761 Ki 1400 nM Low DOI: 10.7270/Q20C51FJ
PMID: 39132814 		1