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BDBM50519883

E3L058948
Internal ID: BDB058948
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058948/BDB058948.sdf
Basic Properties
Compound ID
E3L058948
Internal ID
BDB058948
Molecular formula
C22H15ClF3N3O3
Molecular weight
461.827000
Exact mass
461.075404
XLogP
6.3192
TPSA
91.1500
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 5600.00000000 nM
4 activity record(s) imported
InChIKey
KGEONJPJJNFHOI-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
Aliases
BDBM50519883 (preferred) 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]benzoic acid (source_name) BDBM50519883 (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:BDBM50519883 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519883 Open - 10.1021/acs.jmedchem.9b01372; 10.7270/Q2W66QS1; 10.7270/Q2GB282C PMID: 31821760; 34008974; 35714534
PubChem CID145714275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058948/BDB058948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058948/BDB058948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058948/BDB058948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058948/BDB058948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058948/BDB058948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519883 IC50 99300 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519883 IC50 81000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519883 EC50 5600 nM Low DOI: 10.7270/Q2GB282C
PMID: 35714534 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519883 EC50 8200 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1