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BDBM50615958

E3L063274
Internal ID: BDB063274
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063274/BDB063274.sdf
Basic Properties
Compound ID
E3L063274
Internal ID
BDB063274
Molecular formula
C23H24F3N3O2S
Molecular weight
463.525000
Exact mass
463.154133
XLogP
4.9613
TPSA
56.6700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
HUAKZZAZJGNQFD-HNNXBMFYSA-N
SMILES
Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@@H]2C)c1
Aliases
BDBM50615958 (preferred) 2-[3-methyl-5-[[(2S)-2-methyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]acetic acid (source_name) BDBM50615958 (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:BDBM50615958 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615958 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615958 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID57966537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@@H]2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063274/BDB063274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063274/BDB063274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063274/BDB063274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063274/BDB063274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063274/BDB063274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615958 EC50 350 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615958 EC50 1200 nM Low DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1