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BDBM50294694

E3L051238
Internal ID: BDB051238
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051238/BDB051238.sdf
Basic Properties
Compound ID
E3L051238
Internal ID
BDB051238
Molecular formula
C32H37N3O6
Molecular weight
559.663000
Exact mass
559.268236
XLogP
6.1522
TPSA
108.7400
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
DIJRGEOWQTZSGN-UHFFFAOYSA-N
SMILES
CCOC(=O)CN(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)O
Aliases
BDBM50294694 (preferred) (S)-2-(2-ethoxy-2-oxoethylamino)-3-(4-(2-(6-((hydroxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50294694 (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:BDBM50294694 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294694 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID91934246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051238/BDB051238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051238/BDB051238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051238/BDB051238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051238/BDB051238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051238/BDB051238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294694 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294694 Ki >10000 nM Low DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1