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BDBM50106104

E3L045840
Internal ID: BDB045840
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045840/BDB045840.sdf
Basic Properties
Compound ID
E3L045840
Internal ID
BDB045840
Molecular formula
C32H31Cl2N3O6
Molecular weight
624.521000
Exact mass
623.158991
XLogP
7.2076
TPSA
114.9900
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
43 / 5
Activity summary
EC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
ABCWIDLSWVPNPO-UHFFFAOYSA-N
SMILES
CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
Aliases
BDBM50106104 (preferred) 2-[3-(3-{(2-Cyclopropyl-3-[1,2,4]oxadiazol-3-yl-phenyl)-[2-(3,4-dichloro-phenoxy)-acetyl]-amino}-propyl)-phenoxy]-2-methyl-propionic acid (source_name) BDBM50106104 (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:BDBM50106104 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50106104 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106104 Open - 10.1016/s0960-894x(01)00596-0 PMID: 11677135
PubChem CID44331750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045840/BDB045840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045840/BDB045840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045840/BDB045840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045840/BDB045840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045840/BDB045840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106104 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:BDBM50106104 EC50 170 nM Moderate DOI: 10.1016/s0960-894x(01)00596-0
PMID: 11677135 		1