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BDBM50394202

E3L054992
Internal ID: BDB054992
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054992/BDB054992.sdf
Basic Properties
Compound ID
E3L054992
Internal ID
BDB054992
Molecular formula
C37H49NO4
Molecular weight
571.802000
Exact mass
571.366159
XLogP
8.0869
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 7
Activity summary
EC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
PNLONEWDPBDYQU-KHXABJNDSA-N
SMILES
CCCOc1ccc(C[C@H](CC2CCCCC2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50394202 (preferred) (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-cyclohexylpropanoic acid (source_name) BDBM50394202 (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:BDBM50394202 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394202 Open - 10.1016/j.bmc.2012.08.061 PMID: 23022278
PubChem CID56929317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@H](CC2CCCCC2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054992/BDB054992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054992/BDB054992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054992/BDB054992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054992/BDB054992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054992/BDB054992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50394202 EC50 22 nM High DOI: 10.1016/j.bmc.2012.08.061
PMID: 23022278 		1