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BDBM161197

E3L007151
Internal ID: BDB007151
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007151/BDB007151.sdf
Basic Properties
Compound ID
E3L007151
Internal ID
BDB007151
Molecular formula
C32H36N2O5
Molecular weight
528.649000
Exact mass
528.262422
XLogP
6.4365
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
IPLSLZRTFNLNCC-GMAHTHKFSA-N
SMILES
Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12
Aliases
BDBM161197 (preferred) (S)-2-(3-((5-(((S)-1-(3-isopropoxyphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM161197 (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:BDBM161197 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161197 Open - 10.7270/Q2FT8JSW
PubChem CID71075520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007151/BDB007151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007151/BDB007151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007151/BDB007151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007151/BDB007151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007151/BDB007151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161197 IC50 59 nM High DOI: 10.7270/Q2FT8JSW 1