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BDBM147241

E3L006354
Internal ID: BDB006354
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006354/BDB006354.sdf
Basic Properties
Compound ID
E3L006354
Internal ID
BDB006354
Molecular formula
C31H25N3O5
Molecular weight
519.557000
Exact mass
519.179421
XLogP
6.4540
TPSA
114.4700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
BOBPGICNSWQEMK-FQEVSTJZSA-N
SMILES
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM147241 (preferred) (S)-4'-((5-((1-(4-Nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-4-carboxylic acid (source_name) BDBM147241 (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:BDBM147241 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147241 Open - 10.7270/Q2X63KNR
PubChem CID50919235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006354/BDB006354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006354/BDB006354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006354/BDB006354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006354/BDB006354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006354/BDB006354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147241 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1