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BDBM50586940

E3L061830
Internal ID: BDB061830
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061830/BDB061830.sdf
Basic Properties
Compound ID
E3L061830
Internal ID
BDB061830
Molecular formula
C24H19F4N3O2
Molecular weight
457.427000
Exact mass
457.141340
XLogP
5.1811
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1590.00000000 nM
1 activity record(s) imported
InChIKey
WVBOZPAZZRCIEN-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2ccc3c(cnn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
Aliases
BDBM50586940 (preferred) 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxamide (source_name) BDBM50586940 (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:BDBM50586940 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586940 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166634084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2ccc3c(cnn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061830/BDB061830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061830/BDB061830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061830/BDB061830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061830/BDB061830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061830/BDB061830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586940 EC50 1590 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1