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BDBM50191415

E3L047959
Internal ID: BDB047959
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047959/BDB047959.sdf
Basic Properties
Compound ID
E3L047959
Internal ID
BDB047959
Molecular formula
C22H21BrN4O2
Molecular weight
453.340000
Exact mass
452.084788
XLogP
4.5869
TPSA
73.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
MNFBRXZPUKLZEN-LHLOQNFPSA-N
SMILES
Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1
Aliases
BDBM50191415 (preferred) 7-bromo-3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (source_name) BDBM50191415 (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:BDBM50191415 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191415 Open - 10.1021/jm060314i PMID: 16854069
PubChem CID135423820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047959/BDB047959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047959/BDB047959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047959/BDB047959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047959/BDB047959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047959/BDB047959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50191415 IC50 >30000 nM Low DOI: 10.1021/jm060314i
PMID: 16854069 		1