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BDBM50361291

E3L053994
Internal ID: BDB053994
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053994/BDB053994.sdf
Basic Properties
Compound ID
E3L053994
Internal ID
BDB053994
Molecular formula
C27H32N2O5
Molecular weight
464.562000
Exact mass
464.231122
XLogP
4.7439
TPSA
92.8700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
MLEARJUUBALWHW-NEBTWWGOSA-N
SMILES
C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O
Aliases
BDBM50361291 (preferred) (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (source_name) BDBM50361291 (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:BDBM50361291 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361291 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361291 Open - 10.1016/j.bmc.2011.11.035 PMID: 22197396
PubChem CID10298514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053994/BDB053994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053994/BDB053994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053994/BDB053994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053994/BDB053994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053994/BDB053994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361291 EC50 300 nM Moderate DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361291 EC50 670 nM Moderate DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1