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BDBM50472015

E3L057536
Internal ID: BDB057536
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057536/BDB057536.sdf
Basic Properties
Compound ID
E3L057536
Internal ID
BDB057536
Molecular formula
C29H29N3O5
Molecular weight
499.567000
Exact mass
499.210721
XLogP
4.7389
TPSA
113.6900
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 15.00000000 nM
3 activity record(s) imported
InChIKey
VYFYRNJPQOUQLH-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50472015 (preferred) 2-[2-(Methylcarbamoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472015 (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:BDBM50472015 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472015 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10625172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057536/BDB057536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057536/BDB057536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057536/BDB057536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057536/BDB057536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057536/BDB057536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472015 EC50 32 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472015 EC50 363 nM Moderate DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472015 Ki 15 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1