< Back to small molecule database

eTRIM24

E3L055208
Internal ID: BDB055208
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB055208/BDB055208.sdf
Basic Properties
Compound ID
E3L055208
Internal ID
BDB055208
Molecular formula
C55H68N8O13S2
Molecular weight
1113.326000
Exact mass
1112.434726
XLogP
5.2795
TPSA
259.9800
HBA / HBD
15 / 5
Rotatable bonds
26
Heavy atoms / rings
78 / 7
Activity summary
IC50 unknown 338.00000000 nM
1 activity record(s) imported
InChIKey
QUQTXFIMYFMULC-RWGFKJRNSA-N
SMILES
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
Aliases
BDBM50404377 (preferred) eTRIM24 (source_name) BDBM50404377 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50404377 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404377 Open - 10.7270/Q2833X64 PMID: 35763424
PubChem CID131954387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055208/BDB055208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055208/BDB055208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055208/BDB055208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055208/BDB055208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055208/BDB055208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50404377 IC50 338 nM Moderate DOI: 10.7270/Q2833X64
PMID: 35763424 		1