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BDBM147311

E3L006421
Internal ID: BDB006421
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006421/BDB006421.sdf
Basic Properties
Compound ID
E3L006421
Internal ID
BDB006421
Molecular formula
C33H30N2O3
Molecular weight
502.614000
Exact mass
502.225643
XLogP
7.1931
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
DKSYLCBMXPPXPV-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc4c3OCO4)cc12
Aliases
BDBM147311 (preferred) N-[(1S)-1-(1,3-benzodioxol-4-yl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147311 (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:BDBM147311 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147311 Open - 10.7270/Q2X63KNR
PubChem CID71099271 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](C)c3cccc4c3OCO4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006421/BDB006421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006421/BDB006421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006421/BDB006421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006421/BDB006421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006421/BDB006421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147311 IC50 10 nM Very high DOI: 10.7270/Q2X63KNR 1