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BDBM50472035

E3L057556
Internal ID: BDB057556
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057556/BDB057556.sdf
Basic Properties
Compound ID
E3L057556
Internal ID
BDB057556
Molecular formula
C34H36N2O5
Molecular weight
552.671000
Exact mass
552.262422
XLogP
7.1423
TPSA
101.6600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 0.28183800 nM
3 activity record(s) imported
InChIKey
AZXMOBBALOXQIU-HKBQPEDESA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
Aliases
BDBM50472035 (preferred) (2S)-2-[2-(cyclohexanecarbonyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472035 (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:BDBM50472035 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472035 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10769067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057556/BDB057556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057556/BDB057556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057556/BDB057556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057556/BDB057556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057556/BDB057556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472035 EC50 3.1 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472035 EC50 0.281838 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472035 Ki 1.6 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1