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BDBM50306518

E3L051691
Internal ID: BDB051691
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051691/BDB051691.sdf
Basic Properties
Compound ID
E3L051691
Internal ID
BDB051691
Molecular formula
C34H33N3O3
Molecular weight
531.656000
Exact mass
531.252192
XLogP
7.2834
TPSA
84.2200
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
JNILOFBNNHPODI-UHFFFAOYSA-N
SMILES
CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50306518 (preferred) 4''-((6-(1-phenylpropylcarbamoyl)-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM50306518 (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:BDBM50306518 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50306518 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306518 Open - 10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem CID46232959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051691/BDB051691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051691/BDB051691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051691/BDB051691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051691/BDB051691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051691/BDB051691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50306518 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:BDBM50306518 EC50 900 nM Moderate DOI: 10.1016/j.bmcl.2009.12.107
PMID: 20079636 		1