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BDBM50306517

E3L051690
Internal ID: BDB051690
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051690/BDB051690.sdf
Basic Properties
Compound ID
E3L051690
Internal ID
BDB051690
Molecular formula
C33H30N2O3
Molecular weight
502.614000
Exact mass
502.225643
XLogP
7.2443
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 163.00000000 nM
4 activity record(s) imported
InChIKey
IYSIDRMGJXZLKY-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
Aliases
BDBM50306517 (preferred) 2-[4-[[2-Methyl-6-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50306517 (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:BDBM50306517 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50306517 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306517 Open - 10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem CID46232960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051690/BDB051690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051690/BDB051690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051690/BDB051690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051690/BDB051690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051690/BDB051690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50306517 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50306517 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50306517 IC50 321 nM Moderate DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50306517 EC50 163 nM Moderate DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1