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4-(1H-indol-3-ylmethyl)-6H-azepino[4,5-b]indol-5-one

E3L063105
Internal ID: BDB063105
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063105/BDB063105.sdf
Basic Properties
Compound ID
E3L063105
Internal ID
BDB063105
Molecular formula
C21H15N3O
Molecular weight
325.371000
Exact mass
325.121512
XLogP
4.1484
TPSA
61.5400
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KGUBPZOIQSHIRX-UHFFFAOYSA-N
SMILES
O=c1c(Cc2c[nH]c3ccccc23)nccc2c1[nH]c1ccccc12
Aliases
BDBM50612690 (preferred) 4-(1H-indol-3-ylmethyl)-6H-azepino[4,5-b]indol-5-one (source_name) BDBM50612690 (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:BDBM50612690 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612690 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID171351054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(Cc2c[nH]c3ccccc23)nccc2c1[nH]c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063105/BDB063105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063105/BDB063105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063105/BDB063105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063105/BDB063105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063105/BDB063105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612690 EC50 12 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1