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BDBM147315

E3L006425
Internal ID: BDB006425
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006425/BDB006425.sdf
Basic Properties
Compound ID
E3L006425
Internal ID
BDB006425
Molecular formula
C34H34N2O3
Molecular weight
518.657000
Exact mass
518.256943
XLogP
7.4816
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
ITHIMSHOONDZOX-QHCPKHFHSA-N
SMILES
COc1cc(OC)cc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3)cc2)c1
Aliases
BDBM147315 (preferred) N-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147315 (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:BDBM147315 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147315 Open - 10.7270/Q2X63KNR
PubChem CID91819660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006425/BDB006425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006425/BDB006425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006425/BDB006425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006425/BDB006425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006425/BDB006425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147315 IC50 20 nM High DOI: 10.7270/Q2X63KNR 1