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BDBM50361277

E3L053981
Internal ID: BDB053981
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053981/BDB053981.sdf
Basic Properties
Compound ID
E3L053981
Internal ID
BDB053981
Molecular formula
C30H34N2O6
Molecular weight
518.610000
Exact mass
518.241687
XLogP
5.6982
TPSA
106.0100
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
GKXOVFPDQXHHIG-ANYWBABBSA-N
SMILES
Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1ccco1)[C@H](C(=O)O)C2
Aliases
BDBM50361277 (preferred) (3S)-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (source_name) BDBM50361277 (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:BDBM50361277 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361277 Open - 10.1016/j.bmc.2011.11.035 PMID: 22197396
PubChem CID57398755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1ccco1)[C@H](C(=O)O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053981/BDB053981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053981/BDB053981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053981/BDB053981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053981/BDB053981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053981/BDB053981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361277 EC50 70 nM High DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1