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2,3,7-Trimethylindole

E3L063112
Internal ID: BDB063112
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063112/BDB063112.sdf
Basic Properties
Compound ID
E3L063112
Internal ID
BDB063112
Molecular formula
C11H13N
Molecular weight
159.232000
Exact mass
159.104799
XLogP
3.0932
TPSA
15.7900
HBA / HBD
0 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
USKKDNORVCJALM-UHFFFAOYSA-N
SMILES
Cc1[nH]c2c(C)cccc2c1C
Aliases
BDBM50612698 (preferred) 2,3,7-Trimethylindole (source_name) BDBM50612698 (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:BDBM50612698 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612698 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID96869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c2c(C)cccc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063112/BDB063112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063112/BDB063112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063112/BDB063112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063112/BDB063112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063112/BDB063112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612698 IC50 12000 nM Low DOI: 10.7270/Q2154N8M
PMID: 36274276 		1