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BDBM50619052

E3L063465
Internal ID: BDB063465
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063465/BDB063465.sdf
Basic Properties
Compound ID
E3L063465
Internal ID
BDB063465
Molecular formula
C27H31Cl2N3O3S
Molecular weight
548.536000
Exact mass
547.146318
XLogP
6.5242
TPSA
65.9000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
JLHNADQBXNTICL-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
Aliases
BDBM50619052 (preferred) 2-[3-Chloro-5-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylpiperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50619052 (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:BDBM50619052 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619052 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID57966611 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(N3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063465/BDB063465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063465/BDB063465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063465/BDB063465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063465/BDB063465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063465/BDB063465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619052 EC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1