< Back to small molecule database

Amezalpat

E3L030662
Internal ID: BDB030662
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB030662/BDB030662.sdf
Basic Properties
Compound ID
E3L030662
Internal ID
BDB030662
Molecular formula
C34H41N3O4
Molecular weight
555.719000
Exact mass
555.309707
XLogP
6.2786
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 48.00000000 nM
4 activity record(s) imported
InChIKey
KUPVZYDOHAPPNF-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2cccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1CC(=O)O
Aliases
BDBM617517 (preferred) Amezalpat (source_name) BDBM617517 (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:BDBM617517 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617517 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617517 Open - 10.7270/Q29K4GFD
PubChem CID76285852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2cccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030662/BDB030662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030662/BDB030662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030662/BDB030662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030662/BDB030662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030662/BDB030662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM617517 IC50 58 nM High DOI: 10.7270/Q29K4GFD 2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM617517 IC50 48 nM High DOI: 10.7270/Q29K4GFD 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM617517 IC50 39845 nM Low DOI: 10.7270/Q29K4GFD 1