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BDBM79444

E3L003522
Internal ID: BDB003522
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003522/BDB003522.sdf
Basic Properties
Compound ID
E3L003522
Internal ID
BDB003522
Molecular formula
C26H23N3O
Molecular weight
393.490000
Exact mass
393.184112
XLogP
5.3872
TPSA
37.6000
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 748.00000000 nM
2 activity record(s) imported
InChIKey
TWRRDGFOXLLTFV-UHFFFAOYSA-N
SMILES
CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12
Aliases
BDBM79444 (preferred) 1-[3-(1-Benzylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (source_name) BDBM79444 (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:BDBM79444 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79444 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID3767405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003522/BDB003522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003522/BDB003522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003522/BDB003522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003522/BDB003522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003522/BDB003522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79444 IC50 2000 nM Low DOI: 10.7270/Q2KP80MW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79444 IC50 748 nM Moderate DOI: 10.7270/Q2V40SP7 1