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BDBM50000014

E3L043065
Internal ID: BDB043065
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043065/BDB043065.sdf
Basic Properties
Compound ID
E3L043065
Internal ID
BDB043065
Molecular formula
C30H28N2O4
Molecular weight
480.564000
Exact mass
480.204907
XLogP
5.7141
TPSA
76.6600
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
Ki < 3162.00000000 nM
1 activity record(s) imported
InChIKey
KUQRSDIAADGLGK-NDEPHWFRSA-N
SMILES
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)Nc1ccccc1
Aliases
BDBM50000014 (preferred) methyl (2S)-2-[2-(phenylcarbamoyl)anilino]-3-(4-phenylmethoxyphenyl)propanoate (source_name) BDBM50000014 (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:BDBM50000014 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000014 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID44364634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043065/BDB043065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043065/BDB043065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043065/BDB043065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043065/BDB043065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043065/BDB043065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000014 Ki <3162 nM Uncertain DOI: 10.1021/jm9804127
PMID: 9836620 		1