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3H-Indole, 2-(2-methoxy-5-methylphenyl)-3,3-dimethyl-

E3L002206
Internal ID: BDB002206
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002206/BDB002206.sdf
Basic Properties
Compound ID
E3L002206
Internal ID
BDB002206
Molecular formula
C18H19NO
Molecular weight
265.356000
Exact mass
265.146664
XLogP
4.4156
TPSA
21.5900
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 15400.00000000 nM
1 activity record(s) imported
InChIKey
RWCDZKHBJGXNQH-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1C1=Nc2ccccc2C1(C)C
Aliases
BDBM43413 (preferred) 3H-Indole, 2-(2-methoxy-5-methylphenyl)-3,3-dimethyl- (source_name) BDBM43413 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43413 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43413 Open - 10.7270/Q21J984Z
PubChem CID828259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1C1=Nc2ccccc2C1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002206/BDB002206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002206/BDB002206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002206/BDB002206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002206/BDB002206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002206/BDB002206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43413 EC50 15400 nM Low DOI: 10.7270/Q21J984Z 1