< Back to small molecule database

BDBM147344

E3L006454
Internal ID: BDB006454
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006454/BDB006454.sdf
Basic Properties
Compound ID
E3L006454
Internal ID
BDB006454
Molecular formula
C38H42N2O
Molecular weight
542.767000
Exact mass
542.329714
XLogP
9.7581
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
RLCCGMKYMNPMBK-BHVANESWSA-N
SMILES
CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1)c1cccc(C(C)C)c1
Aliases
BDBM147344 (preferred) 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)pentyl]indole-5-carboxamide (source_name) BDBM147344 (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:BDBM147344 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147344 Open - 10.7270/Q2X63KNR
PubChem CID71099303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1)c1cccc(C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006454/BDB006454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006454/BDB006454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006454/BDB006454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006454/BDB006454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006454/BDB006454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147344 IC50 81 nM High DOI: 10.7270/Q2X63KNR 1