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BDBM50418560

E3L055493
Internal ID: BDB055493
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055493/BDB055493.sdf
Basic Properties
Compound ID
E3L055493
Internal ID
BDB055493
Molecular formula
C29H29NO4
Molecular weight
455.554000
Exact mass
455.209658
XLogP
5.5619
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 794.00000000 nM
3 activity record(s) imported
InChIKey
JIQZXPNJCFZXNY-MHZLTWQESA-N
SMILES
O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1
Aliases
BDBM50418560 (preferred) (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50418560 (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:BDBM50418560 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418560 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10527748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055493/BDB055493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055493/BDB055493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055493/BDB055493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055493/BDB055493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055493/BDB055493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418560 EC50 10233 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418560 Ki 794 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418560 Ki 147000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1