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BDBM50566366

E3L060708
Internal ID: BDB060708
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060708/BDB060708.sdf
Basic Properties
Compound ID
E3L060708
Internal ID
BDB060708
Molecular formula
C18H16ClNO2
Molecular weight
313.784000
Exact mass
313.086956
XLogP
4.8139
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 27770.00000000 nM
1 activity record(s) imported
InChIKey
FJHYYRXRLSUUQJ-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
Aliases
BDBM50566366 (preferred) 3-[2-(4-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid (source_name) BDBM50566366 (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:BDBM50566366 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50566366 Open - 10.1021/acs.jmedchem.1c00031 PMID: 33769827
PubChem CID164615766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060708/BDB060708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060708/BDB060708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060708/BDB060708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060708/BDB060708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060708/BDB060708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50566366 EC50 27770 nM Low DOI: 10.1021/acs.jmedchem.1c00031
PMID: 33769827 		1