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BDBM147366

E3L006476
Internal ID: BDB006476
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006476/BDB006476.sdf
Basic Properties
Compound ID
E3L006476
Internal ID
BDB006476
Molecular formula
C40H42N4O4
Molecular weight
642.800000
Exact mass
642.320606
XLogP
7.4117
TPSA
103.6700
HBA / HBD
3 / 3
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 805.00000000 nM
1 activity record(s) imported
InChIKey
YMSQEXJVUBHHLX-MHZLTWQESA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)NCc4ccccc4)CC3)cc12
Aliases
BDBM147366 (preferred) (S)-4'-((5-((1-(1-(benzylcarbamoyl)piperidin-4-yl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid (source_name) BDBM147366 (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:BDBM147366 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147366 Open - 10.7270/Q2X63KNR
PubChem CID54669708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)NCc4ccccc4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006476/BDB006476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006476/BDB006476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006476/BDB006476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006476/BDB006476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006476/BDB006476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147366 IC50 805 nM Moderate DOI: 10.7270/Q2X63KNR 1