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BDBM161152

E3L007132
Internal ID: BDB007132
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007132/BDB007132.sdf
Basic Properties
Compound ID
E3L007132
Internal ID
BDB007132
Molecular formula
C32H35ClN2O5
Molecular weight
563.094000
Exact mass
562.223450
XLogP
7.0899
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
RUTFUHSPYBUOSP-UNMCSNQZSA-N
SMILES
Cc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12
Aliases
BDBM161152 (preferred) (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM161152 (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:BDBM161152 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161152 Open - 10.7270/Q2FT8JSW
PubChem CID71075141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(Cl)c(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/BDB007132/BDB007132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007132/BDB007132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007132/BDB007132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007132/BDB007132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007132/BDB007132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161152 IC50 5 nM Very high DOI: 10.7270/Q2FT8JSW 1