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BDBM147381

E3L006491
Internal ID: BDB006491
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006491/BDB006491.sdf
Basic Properties
Compound ID
E3L006491
Internal ID
BDB006491
Molecular formula
C35H32N2O4
Molecular weight
544.651000
Exact mass
544.236208
XLogP
7.0975
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 223.00000000 nM
1 activity record(s) imported
InChIKey
PSSTXJCYPGOARP-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCO4)cc12
Aliases
BDBM147381 (preferred) 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147381 (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:BDBM147381 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147381 Open - 10.7270/Q2X63KNR
PubChem CID53470382 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)c3ccc4c(c3)CCO4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006491/BDB006491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006491/BDB006491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006491/BDB006491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006491/BDB006491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006491/BDB006491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147381 IC50 223 nM Moderate DOI: 10.7270/Q2X63KNR 1