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1,2,3,4,5,6,7,8-octabromo-9H-carbazole

E3L060661
Internal ID: BDB060661
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060661/BDB060661.sdf
Basic Properties
Compound ID
E3L060661
Internal ID
BDB060661
Molecular formula
C12HBr8N
Molecular weight
798.379000
Exact mass
790.357596
XLogP
9.4211
TPSA
15.7900
HBA / HBD
0 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 3
Activity summary
EC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
MIMMRUWTJKEQMM-UHFFFAOYSA-N
SMILES
Brc1c(Br)c(Br)c2c([nH]c3c(Br)c(Br)c(Br)c(Br)c32)c1Br
Aliases
BDBM50563364 (preferred) 1,2,3,4,5,6,7,8-octabromo-9H-carbazole (source_name) BDBM50563364 (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:BDBM50563364 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563364 Open - 10.1016/j.ejmech.2021.113231 PMID: 33582577
PubChem CID162667122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1c(Br)c(Br)c2c([nH]c3c(Br)c(Br)c(Br)c(Br)c32)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060661/BDB060661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060661/BDB060661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060661/BDB060661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060661/BDB060661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060661/BDB060661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563364 EC50 <1000 nM Uncertain DOI: 10.1016/j.ejmech.2021.113231
PMID: 33582577 		1