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BDBM50619061

E3L063469
Internal ID: BDB063469
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063469/BDB063469.sdf
Basic Properties
Compound ID
E3L063469
Internal ID
BDB063469
Molecular formula
C27H32ClN3O3S
Molecular weight
514.091000
Exact mass
513.185291
XLogP
5.7891
TPSA
65.9000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
ACMXMPXDVGKDBB-UHFFFAOYSA-N
SMILES
Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
Aliases
BDBM50619061 (preferred) 2-[3-[2-[1-(6-Chloro-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylpiperidin-4-yl]ethoxy]-4-methylphenyl]acetic acid (source_name) BDBM50619061 (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:BDBM50619061 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619061 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID57966217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063469/BDB063469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063469/BDB063469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063469/BDB063469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063469/BDB063469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063469/BDB063469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619061 EC50 1600 nM Low DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1