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BDBM147402

E3L006512
Internal ID: BDB006512
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006512/BDB006512.sdf
Basic Properties
Compound ID
E3L006512
Internal ID
BDB006512
Molecular formula
C33H28F4N2O
Molecular weight
544.592000
Exact mass
544.213776
XLogP
8.6223
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
OCZGQQDZIIRSSJ-OAQYLSRUSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3cc(F)ccc3C(F)(F)F)cc12
Aliases
BDBM147402 (preferred) N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147402 (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:BDBM147402 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147402 Open - 10.7270/Q2X63KNR
PubChem CID71099331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3cc(F)ccc3C(F)(F)F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006512/BDB006512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006512/BDB006512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006512/BDB006512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006512/BDB006512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006512/BDB006512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147402 IC50 17 nM High DOI: 10.7270/Q2X63KNR 1