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BDBM147393

E3L006503
Internal ID: BDB006503
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006503/BDB006503.sdf
Basic Properties
Compound ID
E3L006503
Internal ID
BDB006503
Molecular formula
C33H28ClF3N2O
Molecular weight
561.047000
Exact mass
560.184226
XLogP
9.1366
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
UJINBEMUYZVVDE-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3Cl)cc12
Aliases
BDBM147393 (preferred) N-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147393 (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:BDBM147393 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147393 Open - 10.7270/Q2X63KNR
PubChem CID91819667 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)c3cccc(C(F)(F)F)c3Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006503/BDB006503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006503/BDB006503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006503/BDB006503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006503/BDB006503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006503/BDB006503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147393 IC50 103 nM Moderate DOI: 10.7270/Q2X63KNR 1