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BDBM161131

E3L007112
Internal ID: BDB007112
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007112/BDB007112.sdf
Basic Properties
Compound ID
E3L007112
Internal ID
BDB007112
Molecular formula
C31H32N2O4
Molecular weight
496.607000
Exact mass
496.236208
XLogP
6.1382
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
VUCWMZSYIWSINL-FQEVSTJZSA-N
SMILES
Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM161131 (preferred) 2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (source_name) BDBM161131 (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:BDBM161131 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161131 Open - 10.7270/Q2FT8JSW
PubChem CID54765349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007112/BDB007112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007112/BDB007112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007112/BDB007112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007112/BDB007112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007112/BDB007112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161131 IC50 56 nM High DOI: 10.7270/Q2FT8JSW 1