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BDBM147323

E3L006433
Internal ID: BDB006433
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006433/BDB006433.sdf
Basic Properties
Compound ID
E3L006433
Internal ID
BDB006433
Molecular formula
C38H42N2O
Molecular weight
542.767000
Exact mass
542.329714
XLogP
9.6140
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1222.00000000 nM
1 activity record(s) imported
InChIKey
XMHNEGILZJULPX-BHVANESWSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM147323 (preferred) 2,3-dimethyl-N-[(1S)-3-methyl-1-(3-propan-2-ylphenyl)butyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147323 (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:BDBM147323 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147323 Open - 10.7270/Q2X63KNR
PubChem CID71099282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006433/BDB006433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006433/BDB006433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006433/BDB006433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006433/BDB006433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006433/BDB006433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147323 IC50 1222 nM Low DOI: 10.7270/Q2X63KNR 1