< Back to small molecule database

BDBM50324039

E3L052618
Internal ID: BDB052618
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052618/BDB052618.sdf
Basic Properties
Compound ID
E3L052618
Internal ID
BDB052618
Molecular formula
C24H22N2O2
Molecular weight
370.452000
Exact mass
370.168128
XLogP
5.4023
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 1900.00000000 nM
4 activity record(s) imported
InChIKey
KZUDZUZMYZXWMG-UHFFFAOYSA-N
SMILES
CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50324039 (preferred) 4'-[(2-n-Propyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid (source_name) BDBM50324039 (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:BDBM50324039 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324039 Open - 10.1016/j.ejmech.2016.08.027; 10.1016/j.bmc.2010.06.102; 10.1016/j.ejmech.2016.11.051; 10.1016/j.ejmech.2019.111748 PMID: 27569195; 20656494; 27918994; 31648125
PubChem CID15069295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052618/BDB052618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052618/BDB052618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052618/BDB052618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052618/BDB052618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052618/BDB052618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324039 EC50 6440 nM Low DOI: 10.1016/j.ejmech.2016.11.051
PMID: 27918994 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324039 EC50 4170 nM Low DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324039 EC50 7220 nM Low DOI: 10.1016/j.ejmech.2019.111748
PMID: 31648125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324039 EC50 1900 nM Low DOI: 10.1016/j.bmc.2010.06.102
PMID: 20656494 		1