< Back to small molecule database

BDBM50117090

E3L046017
Internal ID: BDB046017
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046017/BDB046017.sdf
Basic Properties
Compound ID
E3L046017
Internal ID
BDB046017
Molecular formula
C22H24Br2N4O6S2
Molecular weight
664.398000
Exact mass
661.950401
XLogP
4.2918
TPSA
157.5200
HBA / HBD
10 / 4
Rotatable bonds
15
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
GLBYQIQGWFGGQH-UHFFFAOYSA-N
SMILES
O=NC(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Aliases
BDBM50117090 (preferred) 3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-[(E)-hydroxyimino]-propionamide (source_name) BDBM50117090 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50117090 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50117090 Open - 10.1021/np050397q PMID: 16643023
PubChem CID91399389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=NC(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046017/BDB046017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046017/BDB046017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046017/BDB046017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046017/BDB046017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046017/BDB046017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50117090 EC50 5700 nM Low DOI: 10.1021/np050397q
PMID: 16643023 		1