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BDBM147288

E3L006398
Internal ID: BDB006398
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006398/BDB006398.sdf
Basic Properties
Compound ID
E3L006398
Internal ID
BDB006398
Molecular formula
C32H27N3O5
Molecular weight
533.584000
Exact mass
533.195071
XLogP
6.5098
TPSA
114.4700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
LLKNYGBLYXCNAE-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc([N+](=O)[O-])c3)cc12
Aliases
BDBM147288 (preferred) 4'-((2,3-dimethyl-5-(3-nitrobenzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147288 (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:BDBM147288 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147288 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID71074714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc([N+](=O)[O-])c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006398/BDB006398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006398/BDB006398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006398/BDB006398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006398/BDB006398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006398/BDB006398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147288 IC50 20 nM High DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147288 IC50 20 nM High DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147288 EC50 822 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1