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BDBM50580630

E3L061323
Internal ID: BDB061323
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061323/BDB061323.sdf
Basic Properties
Compound ID
E3L061323
Internal ID
BDB061323
Molecular formula
C16H19FN4O2
Molecular weight
318.352000
Exact mass
318.149204
XLogP
2.1904
TPSA
72.4600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
LRSWBFBFWVRRKW-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1
Aliases
BDBM50580630 (preferred) 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid (source_name) BDBM50580630 (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:BDBM50580630 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50580630 Open - 10.1021/acs.jmedchem.1c00099 PMID: 34138572
PubChem CID164879185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061323/BDB061323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061323/BDB061323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061323/BDB061323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061323/BDB061323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061323/BDB061323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50580630 EC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.1c00099
PMID: 34138572 		1