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BDBM50347570

E3L053406
Internal ID: BDB053406
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053406/BDB053406.sdf
Basic Properties
Compound ID
E3L053406
Internal ID
BDB053406
Molecular formula
C29H31N3O2
Molecular weight
453.586000
Exact mass
453.241627
XLogP
6.4014
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
PSGXDVSUDNDHBN-VWLOTQADSA-N
SMILES
CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21
Aliases
BDBM50347570 (preferred) 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid (source_name) BDBM50347570 (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:BDBM50347570 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347570 Open - 10.1021/jm200409s PMID: 21557540
PubChem CID53309128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053406/BDB053406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053406/BDB053406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053406/BDB053406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053406/BDB053406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053406/BDB053406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50347570 EC50 175 nM Moderate DOI: 10.1021/jm200409s
PMID: 21557540 		1