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BDBM50347576

E3L053412
Internal ID: BDB053412
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053412/BDB053412.sdf
Basic Properties
Compound ID
E3L053412
Internal ID
BDB053412
Molecular formula
C26H25N7
Molecular weight
435.535000
Exact mass
435.217144
XLogP
4.9932
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
EC50 unknown 2620.00000000 nM
1 activity record(s) imported
InChIKey
PACFDFGGIPMOKL-JOCHJYFZSA-N
SMILES
CCc1nc2c(C)cc(C)nc2n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50347576 (preferred) 2-ethyl-5,7-dimethyl-3-[(1R)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine (source_name) BDBM50347576 (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:BDBM50347576 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347576 Open - 10.1021/jm200409s PMID: 21557540
PubChem CID18654313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(C)cc(C)nc2n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053412/BDB053412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053412/BDB053412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053412/BDB053412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053412/BDB053412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053412/BDB053412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50347576 EC50 2620 nM Low DOI: 10.1021/jm200409s
PMID: 21557540 		1