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Gliotoxin

E3L046449
Internal ID: BDB046449
Activity data available Local docking-ready structure
Dock with Q96EP0 Dock with Q9BYM8 Dock with Q9H0F6
Structure
/e3_file/ligand_db/generated/BDB046449/BDB046449.sdf
Basic Properties
Compound ID
E3L046449
Internal ID
BDB046449
Molecular formula
C13H14N2O4S2
Molecular weight
326.399000
Exact mass
326.039499
XLogP
-0.3037
TPSA
81.0800
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 510.00000000 nM
3 activity record(s) imported
InChIKey
FIVPIPIDMRVLAY-RBJBARPLSA-N
SMILES
CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
Aliases
BDBM50134315 (preferred) Gliotoxin (source_name) BDBM50134315 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96EP0 RNF31;ZIBRA
E3 ubiquitin-protein ligase RNF31		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134315 medium
; target=Sharpin
Q9BYM8 RBCK1;C20orf18;RNF54;UBCE7IP3;XAP3;XAP4
RanBP-type and C3HC4-type zinc finger-containing protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134315 medium
; target=Sharpin
Q9H0F6 SHARPIN;SIPL1;PSEC0216
Sharpin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134315 medium
; target=Sharpin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50134315 Open - 10.1021/acs.jmedchem.6b01817 PMID: 28505447
PubChem CID6223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046449/BDB046449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046449/BDB046449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046449/BDB046449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046449/BDB046449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046449/BDB046449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Sharpin
Q9H0F6
E3 ligase component 		BindingDB:BDBM50134315 IC50 510 nM Moderate DOI: 10.1021/acs.jmedchem.6b01817
PMID: 28505447 		1
Sharpin
Q96EP0
E3 ligase component 		BindingDB:BDBM50134315 IC50 510 nM Moderate DOI: 10.1021/acs.jmedchem.6b01817
PMID: 28505447 		1
Sharpin
Q9BYM8
E3 ligase component 		BindingDB:BDBM50134315 IC50 510 nM Moderate DOI: 10.1021/acs.jmedchem.6b01817
PMID: 28505447 		1