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BDBM50002865

E3L043130
Internal ID: BDB043130
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043130/BDB043130.sdf
Basic Properties
Compound ID
E3L043130
Internal ID
BDB043130
Molecular formula
C42H39N3O5
Molecular weight
665.790000
Exact mass
665.288971
XLogP
7.9643
TPSA
102.6900
HBA / HBD
7 / 2
Rotatable bonds
15
Heavy atoms / rings
50 / 6
Activity summary
Ki unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
BMWKENYOTPLPCI-UMSFTDKQSA-N
SMILES
COc1ccc(C(=O)NC[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50002865 (preferred) N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide (source_name) BDBM50002865 (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:BDBM50002865 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002865 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NC[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043130/BDB043130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043130/BDB043130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043130/BDB043130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043130/BDB043130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043130/BDB043130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50002865 Ki 48 nM High DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1