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BDBM50335271

E3L052971
Internal ID: BDB052971
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052971/BDB052971.sdf
Basic Properties
Compound ID
E3L052971
Internal ID
BDB052971
Molecular formula
C37H43NO4
Molecular weight
565.754000
Exact mass
565.319209
XLogP
7.3592
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 7
Activity summary
EC50 unknown 3.60000000 nM
3 activity record(s) imported
InChIKey
XYMQLACGAYNBRX-KHXABJNDSA-N
SMILES
CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50335271 (preferred) (2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid (source_name) BDBM50335271 (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:BDBM50335271 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335271 Open - 10.1021/jm101233f; 10.1016/j.bmc.2012.08.061; 10.1016/j.bmc.2013.02.003 PMID: 21128600; 23022278; 23490155
PubChem CID50994601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052971/BDB052971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052971/BDB052971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052971/BDB052971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052971/BDB052971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052971/BDB052971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50335271 EC50 22 nM High DOI: 10.1016/j.bmc.2012.08.061
PMID: 23022278 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50335271 EC50 22 nM High DOI: 10.1021/jm101233f
PMID: 21128600 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50335271 EC50 3.6 nM Very high DOI: 10.1016/j.bmc.2013.02.003
PMID: 23490155 		1