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BDBM147213

E3L006331
Internal ID: BDB006331
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006331/BDB006331.sdf
Basic Properties
Compound ID
E3L006331
Internal ID
BDB006331
Molecular formula
C34H32N2O5
Molecular weight
548.639000
Exact mass
548.231122
XLogP
6.6188
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
IWGCDQSAKCLDGI-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1
Aliases
BDBM147213 (preferred) 2-[4-[[5-[(3,5-Dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147213 (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:BDBM147213 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147213 Open - 10.7270/Q2X63KNR
PubChem CID71074968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006331/BDB006331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006331/BDB006331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006331/BDB006331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006331/BDB006331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006331/BDB006331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147213 IC50 10 nM Very high DOI: 10.7270/Q2X63KNR 1