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BDBM147244

E3L006357
Internal ID: BDB006357
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006357/BDB006357.sdf
Basic Properties
Compound ID
E3L006357
Internal ID
BDB006357
Molecular formula
C31H28N4O3
Molecular weight
504.590000
Exact mass
504.216141
XLogP
6.7676
TPSA
90.0600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
YMBADRJWNJYVIJ-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
Aliases
BDBM147244 (preferred) 2,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147244 (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:BDBM147244 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147244 Open - 10.7270/Q2X63KNR
PubChem CID71074618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006357/BDB006357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006357/BDB006357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006357/BDB006357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006357/BDB006357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006357/BDB006357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147244 IC50 150 nM Moderate DOI: 10.7270/Q2X63KNR 1