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BDBM50244066

E3L049567
Internal ID: BDB049567
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049567/BDB049567.sdf
Basic Properties
Compound ID
E3L049567
Internal ID
BDB049567
Molecular formula
C28H27F4NO3
Molecular weight
501.520000
Exact mass
501.192707
XLogP
6.6324
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 4400.00000000 nM
3 activity record(s) imported
InChIKey
PKUNNSLPQXPQEP-FYYLOGMGSA-N
SMILES
COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
Aliases
BDBM50244066 (preferred) 2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (source_name) BDBM50244066 (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:BDBM50244066 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244066 Open - 10.1021/acs.jmedchem.7b00982; 10.1021/acs.jmedchem.6b01559; 10.7270/Q26W9GCK PMID: 29316397; 28112924; 37030194
PubChem CID132606863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049567/BDB049567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049567/BDB049567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049567/BDB049567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049567/BDB049567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049567/BDB049567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244066 EC50 4400 nM Low DOI: 10.1021/acs.jmedchem.6b01559
PMID: 28112924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244066 EC50 4400 nM Low DOI: 10.1021/acs.jmedchem.7b00982
PMID: 29316397 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244066 EC50 4400 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1