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BDBM147222

E3L006340
Internal ID: BDB006340
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006340/BDB006340.sdf
Basic Properties
Compound ID
E3L006340
Internal ID
BDB006340
Molecular formula
C33H28BrN3O
Molecular weight
562.511000
Exact mass
561.141575
XLogP
8.0986
TPSA
57.8200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
PANRSVKVNLUZCW-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
Aliases
BDBM147222 (preferred) N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (source_name) BDBM147222 (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:BDBM147222 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147222 Open - 10.7270/Q2X63KNR
PubChem CID49852632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006340/BDB006340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006340/BDB006340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006340/BDB006340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006340/BDB006340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006340/BDB006340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147222 IC50 40 nM High DOI: 10.7270/Q2X63KNR 1