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BDBM50286281

E3L050994
Internal ID: BDB050994
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050994/BDB050994.sdf
Basic Properties
Compound ID
E3L050994
Internal ID
BDB050994
Molecular formula
C17H16N2O2
Molecular weight
280.327000
Exact mass
280.121178
XLogP
3.5555
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 56900.00000000 nM
1 activity record(s) imported
InChIKey
IHKPYHLINVJCBZ-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
Aliases
BDBM50286281 (preferred) 3-[2-(2-methyl-3-pyridinyl)-1H-indol-5-yl]propanoic acid (source_name) BDBM50286281 (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:BDBM50286281 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286281 Open - 10.1021/acsmedchemlett.7b00460 PMID: 29259758
PubChem CID142738546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050994/BDB050994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050994/BDB050994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050994/BDB050994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050994/BDB050994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050994/BDB050994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50286281 EC50 56900 nM Low DOI: 10.1021/acsmedchemlett.7b00460
PMID: 29259758 		1