< Back to small molecule database

BDBM147415

E3L006524
Internal ID: BDB006524
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006524/BDB006524.sdf
Basic Properties
Compound ID
E3L006524
Internal ID
BDB006524
Molecular formula
C35H34N2O4
Molecular weight
546.667000
Exact mass
546.251858
XLogP
7.5613
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 5.00000000 nM
3 activity record(s) imported
InChIKey
LTVKSFXRQPYAAJ-QHCPKHFHSA-N
SMILES
CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
Aliases
BDBM147415 (preferred) 2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147415 (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:BDBM147415 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147415 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID71074807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006524/BDB006524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006524/BDB006524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006524/BDB006524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006524/BDB006524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006524/BDB006524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147415 IC50 5 nM Very high DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147415 IC50 5 nM Very high DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147415 EC50 86 nM High DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1