< Back to small molecule database

BDBM147236

E3L006349
Internal ID: BDB006349
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006349/BDB006349.sdf
Basic Properties
Compound ID
E3L006349
Internal ID
BDB006349
Molecular formula
C31H28N4O3
Molecular weight
504.590000
Exact mass
504.216141
XLogP
6.2145
TPSA
103.1900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
IWGHRXMLEVPTIX-NRFANRHFSA-N
SMILES
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(CN)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM147236 (preferred) 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (source_name) BDBM147236 (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:BDBM147236 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147236 Open - 10.7270/Q2X63KNR
PubChem CID50919248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(CN)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006349/BDB006349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006349/BDB006349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006349/BDB006349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006349/BDB006349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006349/BDB006349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147236 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1