< Back to small molecule database

2,3-Dimethylindole

E3L063111
Internal ID: BDB063111
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063111/BDB063111.sdf
Basic Properties
Compound ID
E3L063111
Internal ID
BDB063111
Molecular formula
C10H11N
Molecular weight
145.205000
Exact mass
145.089149
XLogP
2.7847
TPSA
15.7900
HBA / HBD
0 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
PYFVEIDRTLBMHG-UHFFFAOYSA-N
SMILES
Cc1[nH]c2ccccc2c1C
Aliases
BDBM50612697 (preferred) 2,3-Dimethylindole (source_name) BDBM50612697 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50612697 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612697 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID7053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c2ccccc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063111/BDB063111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063111/BDB063111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063111/BDB063111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063111/BDB063111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063111/BDB063111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612697 IC50 11000 nM Low DOI: 10.7270/Q2154N8M
PMID: 36274276 		1