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BDBM50426771

E3L055670
Internal ID: BDB055670
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055670/BDB055670.sdf
Basic Properties
Compound ID
E3L055670
Internal ID
BDB055670
Molecular formula
C26H23N7O3
Molecular weight
481.516000
Exact mass
481.186238
XLogP
3.2277
TPSA
131.5800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CSGHOMXVYIMAHV-NRFANRHFSA-N
SMILES
CCc1nc2ccn(CC(=O)O)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50426771 (preferred) 2-[2-ethyl-4-oxo-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-5-yl]acetic acid (source_name) BDBM50426771 (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:BDBM50426771 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426771 Open - 10.1016/j.bmcl.2012.11.088 PMID: 23265881
PubChem CID71521298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccn(CC(=O)O)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055670/BDB055670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055670/BDB055670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055670/BDB055670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055670/BDB055670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055670/BDB055670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426771 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1