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BDBM50596502

E3L062283
Internal ID: BDB062283
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062283/BDB062283.sdf
Basic Properties
Compound ID
E3L062283
Internal ID
BDB062283
Molecular formula
C22H22Cl2N2O3S
Molecular weight
465.402000
Exact mass
464.072819
XLogP
5.9157
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 603.00000000 nM
4 activity record(s) imported
InChIKey
FUEGDUVTXZWBMT-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
Aliases
BDBM50596502 (preferred) 2-[4-Chloro-3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50596502 (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:BDBM50596502 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50596502 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596502 Open - 10.7270/Q2KK9GV5; 10.1021/acs.jmedchem.3c00932 PMID: 35063634; 37552807
PubChem CID57967022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062283/BDB062283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062283/BDB062283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062283/BDB062283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062283/BDB062283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062283/BDB062283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596502 EC50 603 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596502 EC50 603 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596502 EC50 987 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596502 EC50 987 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1