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BDBM50382082

E3L054617
Internal ID: BDB054617
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054617/BDB054617.sdf
Basic Properties
Compound ID
E3L054617
Internal ID
BDB054617
Molecular formula
C23H28ClF3N2O3
Molecular weight
472.935000
Exact mass
472.174055
XLogP
6.5723
TPSA
60.4500
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
LUVQMRDDHSDTBB-UHFFFAOYSA-N
SMILES
CCCCCNC(=O)CCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382082 (preferred) 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-pentylpropanamide (source_name) BDBM50382082 (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:BDBM50382082 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382082 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID70681335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCNC(=O)CCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054617/BDB054617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054617/BDB054617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054617/BDB054617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054617/BDB054617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054617/BDB054617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382082 EC50 290 nM Moderate DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1