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BDBM50586970

E3L061857
Internal ID: BDB061857
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061857/BDB061857.sdf
Basic Properties
Compound ID
E3L061857
Internal ID
BDB061857
Molecular formula
C29H26F4N2O3S
Molecular weight
558.597000
Exact mass
558.160027
XLogP
6.1631
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 150.00000000 nM
3 activity record(s) imported
InChIKey
KFKAORAIOHHVSN-UHFFFAOYSA-N
SMILES
Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1Cc1cccc(F)c1
Aliases
BDBM50586970 (preferred) N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]-2-methylindole-5-carboxamide (source_name) BDBM50586970 (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:BDBM50586970 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586970 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166633583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1Cc1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061857/BDB061857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061857/BDB061857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061857/BDB061857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061857/BDB061857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061857/BDB061857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586970 IC50 650 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586970 EC50 150 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586970 EC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1