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BDBM50472046

E3L057567
Internal ID: BDB057567
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057567/BDB057567.sdf
Basic Properties
Compound ID
E3L057567
Internal ID
BDB057567
Molecular formula
C33H31N3O5
Molecular weight
549.627000
Exact mass
549.226371
XLogP
5.9902
TPSA
104.9000
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
CLDWIYLTZCNVHQ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)c1
Aliases
BDBM50472046 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoic acid (source_name) BDBM50472046 (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:BDBM50472046 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472046 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10721362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057567/BDB057567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057567/BDB057567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057567/BDB057567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057567/BDB057567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057567/BDB057567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472046 EC50 229 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472046 EC50 63 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472046 Ki 13 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1