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BDBM161117

E3L007101
Internal ID: BDB007101
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007101/BDB007101.sdf
Basic Properties
Compound ID
E3L007101
Internal ID
BDB007101
Molecular formula
C26H25ClN2O
Molecular weight
416.952000
Exact mass
416.165541
XLogP
6.4185
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CZBWXNROPZWNRN-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(ccn2CCc2cccc(Cl)c2)c1)c1ccccc1
Aliases
BDBM161117 (preferred) 1-(3-chlorophenethyl)-N-(1-phenylpropyl)-1H-indole-5-carboxamide (source_name) BDBM161117 (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:BDBM161117 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161117 Open - 10.7270/Q2FT8JSW
PubChem CID71075582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(ccn2CCc2cccc(Cl)c2)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007101/BDB007101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007101/BDB007101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007101/BDB007101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007101/BDB007101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007101/BDB007101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161117 IC50 >1000 nM Moderate DOI: 10.7270/Q2FT8JSW 1