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BDBM50106109

E3L045845
Internal ID: BDB045845
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045845/BDB045845.sdf
Basic Properties
Compound ID
E3L045845
Internal ID
BDB045845
Molecular formula
C32H30F6N2O6
Molecular weight
652.588000
Exact mass
652.200806
XLogP
7.2253
TPSA
105.5000
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
46 / 3
Activity summary
EC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
JUVSFLKQLLWIKQ-UHFFFAOYSA-N
SMILES
CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
Aliases
BDBM50106109 (preferred) 4-Isocyanato-benzoic acid 2-((2,4-bis-trifluoromethyl-benzyl)-{3-[3-(1-carboxy-1-methyl-ethoxy)-phenyl]-propyl}-amino)-ethyl ester (source_name) BDBM50106109 (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:BDBM50106109 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50106109 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106109 Open - 10.1016/s0960-894x(01)00596-0 PMID: 11677135
PubChem CID44331685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045845/BDB045845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045845/BDB045845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045845/BDB045845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045845/BDB045845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045845/BDB045845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106109 EC50 230 nM Moderate DOI: 10.1016/s0960-894x(01)00596-0
PMID: 11677135 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106109 EC50 0.5 nM Very high DOI: 10.1016/s0960-894x(01)00596-0
PMID: 11677135 		1