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BDBM50306513

E3L051686
Internal ID: BDB051686
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051686/BDB051686.sdf
Basic Properties
Compound ID
E3L051686
Internal ID
BDB051686
Molecular formula
C34H32N2O3S
Molecular weight
548.708000
Exact mass
548.213364
XLogP
7.9662
TPSA
71.3300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
CDIKORAYWDUOQC-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
Aliases
BDBM50306513 (preferred) 2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50306513 (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:BDBM50306513 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50306513 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306513 Open - 10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem CID46233039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051686/BDB051686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051686/BDB051686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051686/BDB051686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051686/BDB051686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051686/BDB051686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50306513 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:BDBM50306513 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:BDBM50306513 IC50 12 nM High DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50306513 EC50 1 nM Very high DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1