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BDBM147386

E3L006496
Internal ID: BDB006496
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006496/BDB006496.sdf
Basic Properties
Compound ID
E3L006496
Internal ID
BDB006496
Molecular formula
C35H31F3N2O4
Molecular weight
600.637000
Exact mass
600.223592
XLogP
8.1900
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
GKALYOWBMYAKNE-NRFANRHFSA-N
SMILES
COc1cc(C(F)(F)F)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM147386 (preferred) 2-[4-[[5-[[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147386 (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:BDBM147386 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147386 Open - 10.7270/Q2X63KNR
PubChem CID53470380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006496/BDB006496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006496/BDB006496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006496/BDB006496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006496/BDB006496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006496/BDB006496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147386 IC50 73 nM High DOI: 10.7270/Q2X63KNR 1