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5-methyl-11H-indolo[3,2-b]carbazole-6-carbaldehyde

E3L059977
Internal ID: BDB059977
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB059977/BDB059977.sdf
Basic Properties
Compound ID
E3L059977
Internal ID
BDB059977
Molecular formula
C20H14N2O
Molecular weight
298.345000
Exact mass
298.110613
XLogP
4.7785
TPSA
37.7900
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
EC50 unknown 0.26000000 nM
1 activity record(s) imported
InChIKey
XGYBLMVBSSQZRI-UHFFFAOYSA-N
SMILES
Cn1c2ccccc2c2cc3[nH]c4ccccc4c3c(C=O)c21
Aliases
BDBM50541261 (preferred) 5-methyl-11H-indolo[3,2-b]carbazole-6-carbaldehyde (source_name) BDBM50541261 (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:BDBM50541261 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541261 Open - 10.1016/j.bmcl.2020.126959 PMID: 31952965
PubChem CID156019160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2ccccc2c2cc3[nH]c4ccccc4c3c(C=O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059977/BDB059977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059977/BDB059977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059977/BDB059977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059977/BDB059977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059977/BDB059977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50541261 EC50 0.26 nM Very high DOI: 10.1016/j.bmcl.2020.126959
PMID: 31952965 		1