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BDBM147369

E3L006479
Internal ID: BDB006479
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006479/BDB006479.sdf
Basic Properties
Compound ID
E3L006479
Internal ID
BDB006479
Molecular formula
C34H31FN2O4
Molecular weight
550.630000
Exact mass
550.226786
XLogP
7.3103
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
XQSKXQCRYOENGC-NRFANRHFSA-N
SMILES
COc1ccc(F)cc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM147369 (preferred) 2-[4-[[5-[[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147369 (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:BDBM147369 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147369 Open - 10.7270/Q2X63KNR
PubChem CID53389229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1[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/BDB006479/BDB006479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006479/BDB006479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006479/BDB006479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006479/BDB006479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006479/BDB006479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147369 IC50 26 nM High DOI: 10.7270/Q2X63KNR 1