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BDBM50516040

E3L058759
Internal ID: BDB058759
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058759/BDB058759.sdf
Basic Properties
Compound ID
E3L058759
Internal ID
BDB058759
Molecular formula
C31H27N3O3
Molecular weight
489.575000
Exact mass
489.205242
XLogP
5.9966
TPSA
84.2200
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 440.00000000 nM
2 activity record(s) imported
InChIKey
LUWUEWQACOIVOR-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12
Aliases
BDBM50516040 (preferred) 2-[4-[[2,3-Dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50516040 (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:BDBM50516040 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516040 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID122179686 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)NCc3cccnc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058759/BDB058759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058759/BDB058759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058759/BDB058759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058759/BDB058759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058759/BDB058759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516040 IC50 536 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516040 Ki 440 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1