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BDBM50063313

E3L045180
Internal ID: BDB045180
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045180/BDB045180.sdf
Basic Properties
Compound ID
E3L045180
Internal ID
BDB045180
Molecular formula
C28H26F3N3O5
Molecular weight
541.526000
Exact mass
541.182456
XLogP
5.6580
TPSA
101.8300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 50.00000000 nM
4 activity record(s) imported
InChIKey
JMYUDUHXSWKCSZ-IRLDBZIGSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
Aliases
BDBM50063313 (preferred) BDBM50063313 (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:BDBM50063313 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50063313 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063313 Open - 10.1016/j.bmcl.2015.01.066 PMID: 25686852
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045180/BDB045180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045180/BDB045180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045180/BDB045180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045180/BDB045180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045180/BDB045180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063313 IC50 5010 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063313 EC50 1470 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063313 IC50 50 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063313 EC50 >30000 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1