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BDBM147376

E3L006486
Internal ID: BDB006486
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006486/BDB006486.sdf
Basic Properties
Compound ID
E3L006486
Internal ID
BDB006486
Molecular formula
C35H32N2O5
Molecular weight
560.650000
Exact mass
560.231122
XLogP
6.6299
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
GUSPKESWPXTEMH-LWMFVPLKSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)C3COc4ccccc4O3)cc12
Aliases
BDBM147376 (preferred) 2-[4-[[5-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147376 (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:BDBM147376 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147376 Open - 10.7270/Q2X63KNR
PubChem CID71074824 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)C3COc4ccccc4O3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006486/BDB006486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006486/BDB006486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006486/BDB006486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006486/BDB006486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006486/BDB006486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147376 IC50 3 nM Very high DOI: 10.7270/Q2X63KNR 1