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BDBM50516033

E3L058752
Internal ID: BDB058752
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058752/BDB058752.sdf
Basic Properties
Compound ID
E3L058752
Internal ID
BDB058752
Molecular formula
C28H25F3N2O4
Molecular weight
510.512000
Exact mass
510.176642
XLogP
5.4565
TPSA
91.5600
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
IHOIBWGLUSSODJ-DEOSSOPVSA-N
SMILES
Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12
Aliases
BDBM50516033 (preferred) (2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (source_name) BDBM50516033 (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:BDBM50516033 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516033 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155533929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058752/BDB058752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058752/BDB058752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058752/BDB058752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058752/BDB058752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058752/BDB058752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516033 IC50 346 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516033 Ki 270 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1