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BDBM147358

E3L006468
Internal ID: BDB006468
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006468/BDB006468.sdf
Basic Properties
Compound ID
E3L006468
Internal ID
BDB006468
Molecular formula
C34H32N2O3
Molecular weight
516.641000
Exact mass
516.241293
XLogP
7.5527
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
UEFHAPYDMRIRPQ-WJOKGBTCSA-N
SMILES
CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1
Aliases
BDBM147358 (preferred) 4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147358 (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:BDBM147358 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147358 Open - 10.7270/Q2X63KNR
PubChem CID52940484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006468/BDB006468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006468/BDB006468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006468/BDB006468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006468/BDB006468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006468/BDB006468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147358 IC50 80 nM High DOI: 10.7270/Q2X63KNR 1