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BDBM50586951

E3L061840
Internal ID: BDB061840
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061840/BDB061840.sdf
Basic Properties
Compound ID
E3L061840
Internal ID
BDB061840
Molecular formula
C25H22F2N2O3S
Molecular weight
468.525000
Exact mass
468.131920
XLogP
4.4424
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1620.00000000 nM
1 activity record(s) imported
InChIKey
CCDOANRIHKKFHY-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1
Aliases
BDBM50586951 (preferred) N-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide (source_name) BDBM50586951 (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:BDBM50586951 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586951 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166632006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061840/BDB061840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061840/BDB061840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061840/BDB061840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061840/BDB061840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061840/BDB061840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586951 EC50 1620 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1