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BDBM147292

E3L006402
Internal ID: BDB006402
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006402/BDB006402.sdf
Basic Properties
Compound ID
E3L006402
Internal ID
BDB006402
Molecular formula
C35H34N2O3
Molecular weight
530.668000
Exact mass
530.256943
XLogP
7.9428
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
GHJHEYQCYJVFJN-YTTGMZPUSA-N
SMILES
CCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
Aliases
BDBM147292 (preferred) 2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylbutyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147292 (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:BDBM147292 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147292 Open - 10.7270/Q2X63KNR
PubChem CID71074847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006402/BDB006402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006402/BDB006402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006402/BDB006402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006402/BDB006402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006402/BDB006402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147292 IC50 0.8 nM Very high DOI: 10.7270/Q2X63KNR 1