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6-Formylindolo(3,2-b)carbazole

E3L059978
Internal ID: BDB059978
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB059978/BDB059978.sdf
Basic Properties
Compound ID
E3L059978
Internal ID
BDB059978
Molecular formula
C19H12N2O
Molecular weight
284.318000
Exact mass
284.094963
XLogP
4.7681
TPSA
48.6500
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 5
Activity summary
EC50 unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
ZUDXFBWDXVNRKF-UHFFFAOYSA-N
SMILES
O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
Aliases
BDBM50541262 (preferred) 6-Formylindolo(3,2-b)carbazole (source_name) BDBM50541262 (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:BDBM50541262 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541262 Open - 10.7270/Q2154N8M; 10.1016/j.bmcl.2020.126959; 10.1016/j.ejmech.2020.112777 PMID: 36274276; 31952965; 32971427
PubChem CID1863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059978/BDB059978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059978/BDB059978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059978/BDB059978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059978/BDB059978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059978/BDB059978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50541262 EC50 9060 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50541262 EC50 2 nM Very high DOI: 10.1016/j.bmcl.2020.126959
PMID: 31952965 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50541262 Kd 70 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1