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BDBM50002868

E3L043133
Internal ID: BDB043133
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043133/BDB043133.sdf
Basic Properties
Compound ID
E3L043133
Internal ID
BDB043133
Molecular formula
C42H37N3O6
Molecular weight
679.773000
Exact mass
679.268236
XLogP
7.6539
TPSA
130.7600
HBA / HBD
7 / 3
Rotatable bonds
15
Heavy atoms / rings
51 / 6
Activity summary
Ki unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
QOINYWRCTGUCHJ-YTTGMZPUSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccccc2C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002868 (preferred) 2-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]carbamoyl]benzoic acid (source_name) BDBM50002868 (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:BDBM50002868 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002868 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccccc2C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043133/BDB043133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043133/BDB043133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043133/BDB043133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043133/BDB043133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043133/BDB043133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002868 Ki 115 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1