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BDBM50306514

E3L051687
Internal ID: BDB051687
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051687/BDB051687.sdf
Basic Properties
Compound ID
E3L051687
Internal ID
BDB051687
Molecular formula
C34H32N2O3
Molecular weight
516.641000
Exact mass
516.241293
XLogP
7.0342
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 18.00000000 nM
4 activity record(s) imported
InChIKey
CBRDFXWDCHPLBG-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
Aliases
BDBM50306514 (preferred) 2-[4-[[2,3-Dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50306514 (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:BDBM50306514 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50306514 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306514 Open - 10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem CID46233038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051687/BDB051687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051687/BDB051687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051687/BDB051687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051687/BDB051687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051687/BDB051687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50306514 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:BDBM50306514 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:BDBM50306514 IC50 18 nM High DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50306514 EC50 22 nM High DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1