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BDBM50472050

E3L057571
Internal ID: BDB057571
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057571/BDB057571.sdf
Basic Properties
Compound ID
E3L057571
Internal ID
BDB057571
Molecular formula
C32H35N3O5
Molecular weight
541.648000
Exact mass
541.257671
XLogP
6.2138
TPSA
104.9000
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 1549.00000000 nM
3 activity record(s) imported
InChIKey
YQSQUWWQEJSFGZ-MUUNZHRXSA-N
SMILES
CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50472050 (preferred) (2R)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclohexanecarbonyl)anilino]propanoic acid (source_name) BDBM50472050 (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:BDBM50472050 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472050 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10697739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057571/BDB057571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057571/BDB057571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057571/BDB057571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057571/BDB057571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057571/BDB057571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472050 EC50 <10000 nM Uncertain DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472050 EC50 <5012 nM Uncertain DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472050 Ki 1549 nM Low DOI: 10.1021/jm980414r
PMID: 9836622 		1