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BDBM50619045

E3L063460
Internal ID: BDB063460
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063460/BDB063460.sdf
Basic Properties
Compound ID
E3L063460
Internal ID
BDB063460
Molecular formula
C26H30Cl2N2O3S
Molecular weight
521.510000
Exact mass
520.135419
XLogP
7.4761
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 660.00000000 nM
2 activity record(s) imported
InChIKey
IOUDYANDPDXEAG-UHFFFAOYSA-N
SMILES
CCCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
Aliases
BDBM50619045 (preferred) 2-[3-[2-[4-Butyl-1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]-4-chlorophenyl]acetic acid (source_name) BDBM50619045 (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:BDBM50619045 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50619045 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619045 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID57966768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063460/BDB063460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063460/BDB063460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063460/BDB063460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063460/BDB063460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063460/BDB063460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619045 EC50 770 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619045 EC50 660 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1