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BDBM50195705

E3L048187
Internal ID: BDB048187
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048187/BDB048187.sdf
Basic Properties
Compound ID
E3L048187
Internal ID
BDB048187
Molecular formula
C36H40N2O6
Molecular weight
596.724000
Exact mass
596.288637
XLogP
7.4965
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
EC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
JYMSZNJYYIGFPC-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)(C)C)C2
Aliases
BDBM50195705 (preferred) 5-[2-(2-biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-8-(2-carboxy-ethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 2,2-dimethyl-propyl ester (source_name) BDBM50195705 (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:BDBM50195705 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195705 Open - 10.1016/j.bmcl.2006.09.028 PMID: 17005393
PubChem CID44420402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)(C)C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048187/BDB048187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048187/BDB048187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048187/BDB048187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048187/BDB048187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048187/BDB048187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195705 IC50 33 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195705 EC50 9 nM Very high DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1