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BDBM50423013

E3L055587
Internal ID: BDB055587
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055587/BDB055587.sdf
Basic Properties
Compound ID
E3L055587
Internal ID
BDB055587
Molecular formula
C38H39N3O4
Molecular weight
601.747000
Exact mass
601.294057
XLogP
7.4420
TPSA
93.4600
HBA / HBD
6 / 2
Rotatable bonds
15
Heavy atoms / rings
45 / 5
Activity summary
Ki unknown 87.00000000 nM
3 activity record(s) imported
InChIKey
XGMYWIWNAMDEJW-HKBQPEDESA-N
SMILES
CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
Aliases
BDBM50423013 (preferred) N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]butanamide (source_name) BDBM50423013 (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:BDBM50423013 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423013 Open - 10.1016/j.bmcl.2007.04.111 PMID: 17533125
PubChem CID44425848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055587/BDB055587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055587/BDB055587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055587/BDB055587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055587/BDB055587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055587/BDB055587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423013 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:BDBM50423013 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:BDBM50423013 Ki 87 nM High DOI: 10.1016/j.bmcl.2007.04.111
PMID: 17533125 		1