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BDBM50619057

E3L063467
Internal ID: BDB063467
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063467/BDB063467.sdf
Basic Properties
Compound ID
E3L063467
Internal ID
BDB063467
Molecular formula
C27H29ClF3N3O3S
Molecular weight
568.061000
Exact mass
567.157025
XLogP
6.4995
TPSA
65.9000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
TUIZACKZGMXVOP-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
Aliases
BDBM50619057 (preferred) 2-[3-Chloro-5-[2-[4-pyrrolidin-1-yl-1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50619057 (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:BDBM50619057 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50619057 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619057 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID57966210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063467/BDB063467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063467/BDB063467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063467/BDB063467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063467/BDB063467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063467/BDB063467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619057 EC50 550 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619057 EC50 1700 nM Low DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1