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BDBM161194

E3L007148
Internal ID: BDB007148
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007148/BDB007148.sdf
Basic Properties
Compound ID
E3L007148
Internal ID
BDB007148
Molecular formula
C33H37N3O2
Molecular weight
507.678000
Exact mass
507.288577
XLogP
6.4377
TPSA
77.1200
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
XKZDDJNDOXAOOF-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2cccc(C(C)(C)C(N)=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM161194 (preferred) 1-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (source_name) BDBM161194 (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:BDBM161194 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161194 Open - 10.7270/Q2FT8JSW
PubChem CID71075511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(C(C)(C)C(N)=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007148/BDB007148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007148/BDB007148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007148/BDB007148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007148/BDB007148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007148/BDB007148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161194 IC50 233 nM Moderate DOI: 10.7270/Q2FT8JSW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161194 IC50 24 nM High DOI: 10.7270/Q2FT8JSW 1