< Back to small molecule database

BDBM50347566

E3L053402
Internal ID: BDB053402
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053402/BDB053402.sdf
Basic Properties
Compound ID
E3L053402
Internal ID
BDB053402
Molecular formula
C27H27N7
Molecular weight
449.562000
Exact mass
449.232794
XLogP
5.2472
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
EC50 unknown 494.00000000 nM
1 activity record(s) imported
InChIKey
XXWXOZMPDDSSEJ-QHCPKHFHSA-N
SMILES
CCc1cc(C)c2nc(CC)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
Aliases
BDBM50347566 (preferred) 2,5-diethyl-7-methyl-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine (source_name) BDBM50347566 (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:BDBM50347566 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347566 Open - 10.1021/jm200409s PMID: 21557540
PubChem CID53309274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(C)c2nc(CC)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053402/BDB053402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053402/BDB053402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053402/BDB053402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053402/BDB053402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053402/BDB053402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50347566 EC50 494 nM Moderate DOI: 10.1021/jm200409s
PMID: 21557540 		1