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BDBM50614632

E3L063179
Internal ID: BDB063179
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063179/BDB063179.sdf
Basic Properties
Compound ID
E3L063179
Internal ID
BDB063179
Molecular formula
C26H25N3O3
Molecular weight
427.504000
Exact mass
427.189592
XLogP
5.2024
TPSA
84.2200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
VEHCUCLQBZOABJ-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1
Aliases
BDBM50614632 (preferred) 4-[2-[[1-(4-Tert-butylphenyl)benzimidazol-4-yl]amino]-2-oxoethyl]benzoic acid (source_name) BDBM50614632 (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:BDBM50614632 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614632 Open - 10.7270/Q2BP072D PMID: 37028120
PubChem CID171358562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063179/BDB063179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063179/BDB063179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063179/BDB063179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063179/BDB063179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063179/BDB063179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614632 IC50 5300 nM Low DOI: 10.7270/Q2BP072D
PMID: 37028120 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614632 EC50 2100 nM Low DOI: 10.7270/Q2BP072D
PMID: 37028120 		1