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BDBM50423009

E3L055583
Internal ID: BDB055583
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055583/BDB055583.sdf
Basic Properties
Compound ID
E3L055583
Internal ID
BDB055583
Molecular formula
C38H37N3O4
Molecular weight
599.731000
Exact mass
599.278407
XLogP
7.0519
TPSA
93.4600
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 55.00000000 nM
3 activity record(s) imported
InChIKey
GDULZXLSGWGOOL-HKBQPEDESA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50423009 (preferred) N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]cyclopropanecarboxamide (source_name) BDBM50423009 (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:BDBM50423009 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423009 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID11685800 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)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055583/BDB055583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055583/BDB055583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055583/BDB055583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055583/BDB055583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055583/BDB055583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423009 IC50 2512 nM Low DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423009 EC50 631 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423009 Ki 55 nM High DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1