< Back to small molecule database

BDBM147278

E3L006388
Internal ID: BDB006388
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006388/BDB006388.sdf
Basic Properties
Compound ID
E3L006388
Internal ID
BDB006388
Molecular formula
C33H27F3N2O3
Molecular weight
556.584000
Exact mass
556.197377
XLogP
7.6204
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 191.00000000 nM
1 activity record(s) imported
InChIKey
XBBCZLAGLUBLAQ-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc12
Aliases
BDBM147278 (preferred) 4'-((2,3-dimethyl-5-(3-(trifluoromethyl)benzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147278 (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:BDBM147278 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147278 Open - 10.7270/Q2X63KNR
PubChem CID71075644 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)NCc3cccc(C(F)(F)F)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006388/BDB006388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006388/BDB006388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006388/BDB006388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006388/BDB006388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006388/BDB006388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147278 IC50 191 nM Moderate DOI: 10.7270/Q2X63KNR 1