< Back to small molecule database

BDBM50191395

E3L047953
Internal ID: BDB047953
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047953/BDB047953.sdf
Basic Properties
Compound ID
E3L047953
Internal ID
BDB047953
Molecular formula
C23H23BrN4O2
Molecular weight
467.367000
Exact mass
466.100438
XLogP
4.5973
TPSA
62.3500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 18800.00000000 nM
1 activity record(s) imported
InChIKey
LEBAXTFUELGCGQ-LHLOQNFPSA-N
SMILES
Cn1c(O)c(C2=Nc3ccccc3/C2=N\OCCN2CCCC2)c2cccc(Br)c21
Aliases
BDBM50191395 (preferred) 7-bromo-1-methyl-3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]indol-2-ol (source_name) BDBM50191395 (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:BDBM50191395 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191395 Open - 10.1021/jm060314i PMID: 16854069
PubChem CID135423836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(O)c(C2=Nc3ccccc3/C2=N\OCCN2CCCC2)c2cccc(Br)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047953/BDB047953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047953/BDB047953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047953/BDB047953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047953/BDB047953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047953/BDB047953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50191395 IC50 18800 nM Low DOI: 10.1021/jm060314i
PMID: 16854069 		1