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BDBM50243983

E3L049564
Internal ID: BDB049564
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049564/BDB049564.sdf
Basic Properties
Compound ID
E3L049564
Internal ID
BDB049564
Molecular formula
C28H26F4N2O3
Molecular weight
514.519000
Exact mass
514.187956
XLogP
6.6182
TPSA
62.1300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
IBDOODOEDXIXTC-GKVSMKOHSA-N
SMILES
COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)c(C)c2)c1
Aliases
BDBM50243983 (preferred) 2-[(3S,4S)-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (source_name) BDBM50243983 (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:BDBM50243983 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50243983 Open - 10.1021/acs.jmedchem.7b00982 PMID: 29316397
PubChem CID90159227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](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/BDB049564/BDB049564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049564/BDB049564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049564/BDB049564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049564/BDB049564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049564/BDB049564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50243983 EC50 2600 nM Low DOI: 10.1021/acs.jmedchem.7b00982
PMID: 29316397 		1