< Back to small molecule database

BDBM50334842

E3L052969
Internal ID: BDB052969
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052969/BDB052969.sdf
Basic Properties
Compound ID
E3L052969
Internal ID
BDB052969
Molecular formula
C26H24Cl2N2O4
Molecular weight
499.394000
Exact mass
498.111313
XLogP
5.3308
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
IFWLWDBQOZCTFZ-QHCPKHFHSA-N
SMILES
Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
Aliases
BDBM50334842 (preferred) (S)-2-(4-((3-(2,4-dichlorophenylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-2-methylphenoxy)acetic acid (source_name) BDBM50334842 (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:BDBM50334842 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50334842 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334842 Open - 10.1016/j.bmcl.2010.10.117 PMID: 21094606
PubChem CID50942697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052969/BDB052969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052969/BDB052969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052969/BDB052969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052969/BDB052969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052969/BDB052969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50334842 EC50 2500 nM Low DOI: 10.1016/j.bmcl.2010.10.117
PMID: 21094606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50334842 EC50 >20000 nM Low DOI: 10.1016/j.bmcl.2010.10.117
PMID: 21094606 		1