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BDBM50484849

E3L057627
Internal ID: BDB057627
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057627/BDB057627.sdf
Basic Properties
Compound ID
E3L057627
Internal ID
BDB057627
Molecular formula
C28H27BrN2O4S
Molecular weight
567.505000
Exact mass
566.087490
XLogP
6.0035
TPSA
98.4900
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 14400.00000000 nM
2 activity record(s) imported
InChIKey
LWYZZPQLAIWZKV-UHFFFAOYSA-N
SMILES
COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccc(Br)cc3)ccc2c1
Aliases
BDBM50484849 (preferred) 4-[[1-(4-Bromophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide (source_name) BDBM50484849 (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:BDBM50484849 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50484849 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50484849 Open - 10.1016/j.bmc.2012.01.028 PMID: 22364952
PubChem CID46872420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccc(Br)cc3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057627/BDB057627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057627/BDB057627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057627/BDB057627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057627/BDB057627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057627/BDB057627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50484849 EC50 14400 nM Low DOI: 10.1016/j.bmc.2012.01.028
PMID: 22364952 		1
Peroxisome proliferator-activated receptor gamma
Q07869
E3 ligase component 		BindingDB:BDBM50484849 EC50 14400 nM Low DOI: 10.1016/j.bmc.2012.01.028
PMID: 22364952 		1