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BDBM147367

E3L006477
Internal ID: BDB006477
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006477/BDB006477.sdf
Basic Properties
Compound ID
E3L006477
Internal ID
BDB006477
Molecular formula
C37H35N3O5
Molecular weight
601.703000
Exact mass
601.257671
XLogP
6.8125
TPSA
100.8700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 536.00000000 nM
1 activity record(s) imported
InChIKey
FYVMMEFHWHANIE-PMERELPUSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
Aliases
BDBM147367 (preferred) (S)-4'-((5-((1-((benzyloxy)carbonyl)pyrrolidin-3-yl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid (source_name) BDBM147367 (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:BDBM147367 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147367 Open - 10.7270/Q2X63KNR
PubChem CID54579784 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]3CCN(C(=O)OCc4ccccc4)C3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006477/BDB006477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006477/BDB006477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006477/BDB006477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006477/BDB006477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006477/BDB006477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147367 IC50 536 nM Moderate DOI: 10.7270/Q2X63KNR 1