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BDBM161141

E3L007122
Internal ID: BDB007122
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007122/BDB007122.sdf
Basic Properties
Compound ID
E3L007122
Internal ID
BDB007122
Molecular formula
C31H33N3O2
Molecular weight
479.624000
Exact mass
479.257277
XLogP
6.8232
TPSA
67.0500
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
DAKOWALUPNTUFV-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2cccc(OCC#N)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM161141 (preferred) (S)-1-(3-(Cyanomethoxy)benzyl)-N-(1-(3-isopropylphenyl)ethyl)-2,3-dimethyl-1H-indole-5-carboxamide (source_name) BDBM161141 (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:BDBM161141 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161141 Open - 10.7270/Q2FT8JSW
PubChem CID71075282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(OCC#N)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007122/BDB007122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007122/BDB007122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007122/BDB007122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007122/BDB007122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007122/BDB007122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161141 IC50 74 nM High DOI: 10.7270/Q2FT8JSW 1