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BDBM50002862

E3L043127
Internal ID: BDB043127
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043127/BDB043127.sdf
Basic Properties
Compound ID
E3L043127
Internal ID
BDB043127
Molecular formula
C44H42N4O6
Molecular weight
722.842000
Exact mass
722.310435
XLogP
6.5642
TPSA
142.7900
HBA / HBD
8 / 4
Rotatable bonds
17
Heavy atoms / rings
54 / 6
Activity summary
Ki unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
SOSISBZFJRTYCA-BHVANESWSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CNC(=O)c2cccc(CO)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002862 (preferred) N-[2-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-oxoethyl]-3-(hydroxymethyl)benzamide (source_name) BDBM50002862 (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:BDBM50002862 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002862 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425829 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)CNC(=O)c2cccc(CO)c2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043127/BDB043127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043127/BDB043127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043127/BDB043127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043127/BDB043127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043127/BDB043127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002862 Ki 100 nM High DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1