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BDBM50104156

E3L045828
Internal ID: BDB045828
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045828/BDB045828.sdf
Basic Properties
Compound ID
E3L045828
Internal ID
BDB045828
Molecular formula
C20H20F3N3O2
Molecular weight
391.393000
Exact mass
391.150762
XLogP
4.1320
TPSA
66.3200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
XODSGAMMDBEEFN-ZSOGYDGISA-N
SMILES
Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
Aliases
BDBM50104156 (preferred) BDBM50104156 (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:BDBM50104156 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104156 Open - 10.1021/acs.jmedchem.1c00099 PMID: 34138572
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045828/BDB045828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045828/BDB045828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045828/BDB045828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045828/BDB045828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045828/BDB045828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50104156 IC50 3600 nM Low DOI: 10.1021/acs.jmedchem.1c00099
PMID: 34138572 		1