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BDBM147456

E3L006565
Internal ID: BDB006565
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006565/BDB006565.sdf
Basic Properties
Compound ID
E3L006565
Internal ID
BDB006565
Molecular formula
C37H39N3O2
Molecular weight
557.738000
Exact mass
557.304227
XLogP
7.9474
TPSA
63.1300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 76.00000000 nM
1 activity record(s) imported
InChIKey
PAGXYYLAMNCOQL-VWLOTQADSA-N
SMILES
CNC(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1
Aliases
BDBM147456 (preferred) 2,3-dimethyl-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (source_name) BDBM147456 (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:BDBM147456 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147456 Open - 10.7270/Q2X63KNR
PubChem CID71074989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006565/BDB006565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006565/BDB006565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006565/BDB006565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006565/BDB006565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006565/BDB006565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147456 IC50 76 nM High DOI: 10.7270/Q2X63KNR 1