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BDBM50282478

E3L050919
Internal ID: BDB050919
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050919/BDB050919.sdf
Basic Properties
Compound ID
E3L050919
Internal ID
BDB050919
Molecular formula
C28H29N7
Molecular weight
463.589000
Exact mass
463.248444
XLogP
5.7734
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
EC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
HBYVOFWUGXPDMO-UHFFFAOYSA-N
SMILES
CCCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50282478 (preferred) 2-Butyl-5,7-dimethyl-3-{5-[2-(1H-tetrazol-5-yl)-phenyl]-indan-1-yl}-3H-imidazo[4,5-b]pyridine (source_name) BDBM50282478 (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:BDBM50282478 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282478 Open - 10.1021/jm200409s PMID: 21557540
PubChem CID19008935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050919/BDB050919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050919/BDB050919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050919/BDB050919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050919/BDB050919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050919/BDB050919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50282478 EC50 2200 nM Low DOI: 10.1021/jm200409s
PMID: 21557540 		1