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BDBM50603132

E3L062536
Internal ID: BDB062536
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062536/BDB062536.sdf
Basic Properties
Compound ID
E3L062536
Internal ID
BDB062536
Molecular formula
C29H22Cl2N2O5
Molecular weight
549.410000
Exact mass
548.090577
XLogP
7.5780
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 7
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JZJOXLSYULKNLW-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
Aliases
BDBM50603132 (preferred) 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid (source_name) BDBM50603132 (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:BDBM50603132 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603132 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603132 Open - 10.7270/Q2TT4W12 PMID: 34998040
PubChem CID138675487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062536/BDB062536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062536/BDB062536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062536/BDB062536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062536/BDB062536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062536/BDB062536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603132 EC50 >10000 nM Low DOI: 10.7270/Q2TT4W12
PMID: 34998040 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603132 EC50 >10000 nM Low DOI: 10.7270/Q2TT4W12
PMID: 34998040 		1