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BDBM190459

E3L007903
Internal ID: BDB007903
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007903/BDB007903.sdf
Basic Properties
Compound ID
E3L007903
Internal ID
BDB007903
Molecular formula
C24H29NO7
Molecular weight
443.496000
Exact mass
443.194402
XLogP
4.2139
TPSA
111.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 18000.00000000 nM
2 activity record(s) imported
InChIKey
HDINQWWZIJPGRY-FQEVSTJZSA-N
SMILES
CCO[C@@H](Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)C(=O)O
Aliases
BDBM190459 (preferred) (2S)-2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxyphenyl]propanoic acid (source_name) BDBM190459 (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:BDBM190459 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190459 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190459 Open - 10.7270/Q22N5120
PubChem CID58119465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007903/BDB007903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007903/BDB007903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007903/BDB007903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007903/BDB007903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007903/BDB007903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190459 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190459 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1