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BDBM458393

E3L019470
Internal ID: BDB019470
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB019470/BDB019470.sdf
Basic Properties
Compound ID
E3L019470
Internal ID
BDB019470
Molecular formula
C39H41ClN2O4
Molecular weight
637.220000
Exact mass
636.275485
XLogP
9.2672
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
UYKWJKWHFVZVRZ-AZGAKELHSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccc(Cl)c(O[C@H](C)C(=O)O)c3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
Aliases
BDBM458393 (preferred) (2R)-2-[5-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-chlorophenoxy]propanoic acid (source_name) BDBM458393 (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:BDBM458393 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM458393 Open - 10.7270/Q2JS9TG4
PubChem CID155903301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccc(Cl)c(O[C@H](C)C(=O)O)c3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019470/BDB019470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019470/BDB019470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019470/BDB019470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019470/BDB019470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019470/BDB019470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM458393 IC50 15000 nM Low DOI: 10.7270/Q2JS9TG4 1