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BDBM147439

E3L006548
Internal ID: BDB006548
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006548/BDB006548.sdf
Basic Properties
Compound ID
E3L006548
Internal ID
BDB006548
Molecular formula
C36H35N3O2
Molecular weight
541.695000
Exact mass
541.272927
XLogP
8.1233
TPSA
67.0500
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 808.00000000 nM
1 activity record(s) imported
InChIKey
MDFPEQDNNJYDMN-VWLOTQADSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12
Aliases
BDBM147439 (preferred) 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide (source_name) BDBM147439 (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:BDBM147439 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147439 Open - 10.7270/Q2X63KNR
PubChem CID71074979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006548/BDB006548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006548/BDB006548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006548/BDB006548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006548/BDB006548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006548/BDB006548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147439 IC50 808 nM Moderate DOI: 10.7270/Q2X63KNR 1