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BDBM50619063

E3L063471
Internal ID: BDB063471
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063471/BDB063471.sdf
Basic Properties
Compound ID
E3L063471
Internal ID
BDB063471
Molecular formula
C26H28ClF3N4O3S
Molecular weight
569.049000
Exact mass
568.152274
XLogP
5.8945
TPSA
78.7900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 3500.00000000 nM
2 activity record(s) imported
InChIKey
HRTMSLDMZKRFFD-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
Aliases
BDBM50619063 (preferred) 2-[4-Chloro-3-[2-[4-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]piperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50619063 (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:BDBM50619063 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50619063 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619063 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID57966154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063471/BDB063471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063471/BDB063471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063471/BDB063471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063471/BDB063471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063471/BDB063471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619063 EC50 6400 nM Low DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619063 EC50 3500 nM Low DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1