< Back to small molecule database

BDBM50503117

E3L058100
Internal ID: BDB058100
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058100/BDB058100.sdf
Basic Properties
Compound ID
E3L058100
Internal ID
BDB058100
Molecular formula
C31H25FN4O4
Molecular weight
536.563000
Exact mass
536.185983
XLogP
5.4242
TPSA
94.6500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
40 / 8
Activity summary
EC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
PAFUDXKNRRZNLK-JVWAILMASA-N
SMILES
C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c5c(ccn34)OCC5)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
Aliases
BDBM50503117 (preferred) BDBM50503117 (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:BDBM50503117 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503117 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c5c(ccn34)OCC5)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058100/BDB058100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058100/BDB058100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058100/BDB058100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058100/BDB058100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058100/BDB058100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503117 EC50 23 nM High DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503117 EC50 19 nM High DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1