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BDBM50472020

E3L057541
Internal ID: BDB057541
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057541/BDB057541.sdf
Basic Properties
Compound ID
E3L057541
Internal ID
BDB057541
Molecular formula
C30H31N3O5
Molecular weight
513.594000
Exact mass
513.226371
XLogP
5.0811
TPSA
104.9000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 251.00000000 nM
3 activity record(s) imported
InChIKey
VSNSHKCOPMGHRL-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)N(C)C)C(=O)O)cc1
Aliases
BDBM50472020 (preferred) 2-[2-(Dimethylcarbamoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472020 (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:BDBM50472020 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472020 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10649454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)N(C)C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057541/BDB057541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057541/BDB057541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057541/BDB057541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057541/BDB057541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057541/BDB057541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472020 EC50 562 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472020 EC50 <1000 nM Uncertain DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472020 Ki 251 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1