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BDBM50347572

E3L053408
Internal ID: BDB053408
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053408/BDB053408.sdf
Basic Properties
Compound ID
E3L053408
Internal ID
BDB053408
Molecular formula
C28H29N7
Molecular weight
463.589000
Exact mass
463.248444
XLogP
5.5556
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
EC50 unknown 1340.00000000 nM
1 activity record(s) imported
InChIKey
BOHFIMKUULPBBT-DEOSSOPVSA-N
SMILES
CCc1c(C)nc2c(nc(CC)n2[C@H]2CCc3cc(-c4ccccc4-c4nnn[nH]4)ccc32)c1C
Aliases
BDBM50347572 (preferred) 2,6-diethyl-5,7-dimethyl-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine (source_name) BDBM50347572 (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:BDBM50347572 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347572 Open - 10.1021/jm200409s PMID: 21557540
PubChem CID53309273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)nc2c(nc(CC)n2[C@H]2CCc3cc(-c4ccccc4-c4nnn[nH]4)ccc32)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053408/BDB053408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053408/BDB053408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053408/BDB053408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053408/BDB053408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053408/BDB053408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50347572 EC50 1340 nM Low DOI: 10.1021/jm200409s
PMID: 21557540 		1