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BDBM50423008

E3L055582
Internal ID: BDB055582
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055582/BDB055582.sdf
Basic Properties
Compound ID
E3L055582
Internal ID
BDB055582
Molecular formula
C47H47N3O6S
Molecular weight
781.975000
Exact mass
781.318557
XLogP
9.2300
TPSA
130.7600
HBA / HBD
8 / 3
Rotatable bonds
19
Heavy atoms / rings
57 / 6
Activity summary
Ki unknown 251.00000000 nM
3 activity record(s) imported
InChIKey
MISLFDJRGMVTAN-QNGWXLTQSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(=O)O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50423008 (preferred) 2-[4-[3-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-3-oxopropyl]phenyl]sulfanyl-2-methylpropanoic acid (source_name) BDBM50423008 (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:BDBM50423008 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423008 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID11262838 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)CCc2ccc(SC(C)(C)C(=O)O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055582/BDB055582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055582/BDB055582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055582/BDB055582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055582/BDB055582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055582/BDB055582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423008 IC50 1995 nM Low DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423008 EC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423008 Ki 251 nM Moderate DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1