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BDBM147221

E3L006339
Internal ID: BDB006339
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006339/BDB006339.sdf
Basic Properties
Compound ID
E3L006339
Internal ID
BDB006339
Molecular formula
C34H31N3O
Molecular weight
497.642000
Exact mass
497.246713
XLogP
7.7262
TPSA
57.8200
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.54000000 nM
1 activity record(s) imported
InChIKey
RIAOMNRYQOJXMG-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C#N)cc1)c1ccccc1
Aliases
BDBM147221 (preferred) 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide (source_name) BDBM147221 (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:BDBM147221 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147221 Open - 10.7270/Q2X63KNR
PubChem CID49852647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C#N)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006339/BDB006339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006339/BDB006339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006339/BDB006339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006339/BDB006339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006339/BDB006339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147221 IC50 0.54 nM Very high DOI: 10.7270/Q2X63KNR 1