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BDBM147277

E3L006387
Internal ID: BDB006387
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006387/BDB006387.sdf
Basic Properties
Compound ID
E3L006387
Internal ID
BDB006387
Molecular formula
C33H31N3O3
Molecular weight
517.629000
Exact mass
517.236542
XLogP
6.7448
TPSA
97.3500
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
IKAZEOSOMNPMQA-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(N)cc3)cc12
Aliases
BDBM147277 (preferred) (S)-4'-((5-(1-(4-aminophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147277 (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:BDBM147277 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147277 Open - 10.7270/Q2X63KNR
PubChem CID86674542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(N)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006387/BDB006387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006387/BDB006387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006387/BDB006387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006387/BDB006387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006387/BDB006387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147277 IC50 240 nM Moderate DOI: 10.7270/Q2X63KNR 1