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BDBM50362951

E3L054045
Internal ID: BDB054045
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054045/BDB054045.sdf
Basic Properties
Compound ID
E3L054045
Internal ID
BDB054045
Molecular formula
C28H26ClF3N2O4
Molecular weight
546.973000
Exact mass
546.153320
XLogP
6.6621
TPSA
73.4600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 135.00000000 nM
7 activity record(s) imported
InChIKey
OKAPTEQUUMALED-MRXNPFEDSA-N
SMILES
C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
Aliases
BDBM50362951 (preferred) (2R)-2-[5-[[3-(4-tert-butylphenyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-2-chlorophenoxy]propanoic acid (source_name) BDBM50362951 (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:BDBM50362951 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362951 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362951 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID56925893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054045/BDB054045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054045/BDB054045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054045/BDB054045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054045/BDB054045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054045/BDB054045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362951 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 IC50 161 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 EC50 440 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 EC50 460 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 EC50 480 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 EC50 135 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362951 EC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1