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BDBM50093472

E3L045599
Internal ID: BDB045599
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045599/BDB045599.sdf
Basic Properties
Compound ID
E3L045599
Internal ID
BDB045599
Molecular formula
C33H35N3O9
Molecular weight
617.655000
Exact mass
617.237330
XLogP
6.9228
TPSA
149.6600
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
45 / 4
Activity summary
EC50 unknown 0.38000000 nM
2 activity record(s) imported
InChIKey
WSCPDRVLOQMVLP-MUUNZHRXSA-N
SMILES
CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1
Aliases
BDBM50093472 (preferred) 2-[4-[5-[(1~{r})-1-[(3,5-Dimethoxyphenyl)carbamoyl-(Phenylmethyl)carbamoyl]oxypropyl]-1,2-Oxazol-3-Yl]phenoxy]-2-Methyl-Propanoic Acid (source_name) BDBM50093472 (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:BDBM50093472 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093472 Open - 10.1021/jm501155f; 10.1016/j.ejmech.2019.05.012 PMID: 25734377; 31112893
PubChem CID78319338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045599/BDB045599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045599/BDB045599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045599/BDB045599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045599/BDB045599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045599/BDB045599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50093472 EC50 0.38 nM Very high DOI: 10.1016/j.ejmech.2019.05.012
PMID: 31112893 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50093472 EC50 0.38 nM Very high DOI: 10.1021/jm501155f
PMID: 25734377 		1