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BDBM50516041

E3L058760
Internal ID: BDB058760
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058760/BDB058760.sdf
Basic Properties
Compound ID
E3L058760
Internal ID
BDB058760
Molecular formula
C31H33N3O3
Molecular weight
495.623000
Exact mass
495.252192
XLogP
5.4010
TPSA
83.3600
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 9461.00000000 nM
2 activity record(s) imported
InChIKey
USDCVHDNYCJAHJ-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCNCC3)cc12
Aliases
BDBM50516041 (preferred) 2-[4-[[2,3-Dimethyl-5-(piperidin-4-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50516041 (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:BDBM50516041 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516041 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155569070 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)NCC3CCNCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058760/BDB058760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058760/BDB058760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058760/BDB058760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058760/BDB058760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058760/BDB058760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516041 IC50 12120 nM Low DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516041 Ki 9461 nM Low DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1