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BDBM50583626

E3L061436
Internal ID: BDB061436
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061436/BDB061436.sdf
Basic Properties
Compound ID
E3L061436
Internal ID
BDB061436
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.2973
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
VPAHYLNIDWFBPW-CQSZACIVSA-N
SMILES
CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50583626 (preferred) (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (source_name) BDBM50583626 (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:BDBM50583626 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583626 Open - 10.1021/acs.jmedchem.0c02063 PMID: 33620196
PubChem CID129520967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061436/BDB061436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061436/BDB061436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061436/BDB061436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061436/BDB061436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061436/BDB061436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50583626 EC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.0c02063
PMID: 33620196 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50583626 EC50 400 nM Moderate DOI: 10.1021/acs.jmedchem.0c02063
PMID: 33620196 		1