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BDBM147286

E3L006396
Internal ID: BDB006396
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006396/BDB006396.sdf
Basic Properties
Compound ID
E3L006396
Internal ID
BDB006396
Molecular formula
C32H27ClN2O3
Molecular weight
523.032000
Exact mass
522.171020
XLogP
7.2550
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
UCPKWQLVWHLWLW-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc12
Aliases
BDBM147286 (preferred) 4'-((5-(2-chlorobenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147286 (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:BDBM147286 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147286 Open - 10.7270/Q2X63KNR
PubChem CID71075322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006396/BDB006396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006396/BDB006396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006396/BDB006396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006396/BDB006396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006396/BDB006396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147286 IC50 6 nM Very high DOI: 10.7270/Q2X63KNR 1