< Back to small molecule database

BDBM50646928

E3L065166
Internal ID: BDB065166
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065166/BDB065166.sdf
Basic Properties
Compound ID
E3L065166
Internal ID
BDB065166
Molecular formula
C25H25NO3
Molecular weight
387.479000
Exact mass
387.183444
XLogP
5.7599
TPSA
43.4800
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
PTIKSFBHIDVCFT-UHFFFAOYSA-N
SMILES
COc1cc(Cc2c(-c3ccccc3)[nH]c3cc(C)ccc23)cc(OC)c1OC
Aliases
BDBM50646928 (preferred) 6-methyl-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (source_name) BDBM50646928 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646928 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646928 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646928 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cc2c(-c3ccccc3)[nH]c3cc(C)ccc23)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065166/BDB065166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065166/BDB065166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065166/BDB065166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065166/BDB065166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065166/BDB065166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646928 IC50 300 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646928 IC50 100000 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1