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BDBM161128

E3L007109
Internal ID: BDB007109
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007109/BDB007109.sdf
Basic Properties
Compound ID
E3L007109
Internal ID
BDB007109
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 126.00000000 nM
1 activity record(s) imported
InChIKey
XPSPDUAUITZUPZ-FQEVSTJZSA-N
SMILES
Cc1c(C)n(Cc2ccc(OCC(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM161128 (preferred) (S)-2-(4-((5-((1-(3-Cyclopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)acetic acid (source_name) BDBM161128 (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:BDBM161128 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161128 Open - 10.7270/Q2FT8JSW
PubChem CID54765340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(OCC(=O)O)cc2)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/BDB007109/BDB007109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007109/BDB007109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007109/BDB007109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007109/BDB007109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007109/BDB007109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161128 IC50 126 nM Moderate DOI: 10.7270/Q2FT8JSW 1