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BDBM147452

E3L006561
Internal ID: BDB006561
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006561/BDB006561.sdf
Basic Properties
Compound ID
E3L006561
Internal ID
BDB006561
Molecular formula
C40H43N3O3
Molecular weight
613.802000
Exact mass
613.330442
XLogP
7.7946
TPSA
74.5700
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
XTFQFEYOJFTXMU-FOPBOCKXSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)N3CC[C@H](O)C3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM147452 (preferred) 1-[[4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (source_name) BDBM147452 (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:BDBM147452 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147452 Open - 10.7270/Q2X63KNR
PubChem CID71074747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)N3CC[C@H](O)C3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006561/BDB006561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006561/BDB006561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006561/BDB006561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006561/BDB006561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006561/BDB006561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147452 IC50 >500 nM Uncertain DOI: 10.7270/Q2X63KNR 1