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BDBM50191420

E3L047961
Internal ID: BDB047961
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047961/BDB047961.sdf
Basic Properties
Compound ID
E3L047961
Internal ID
BDB047961
Molecular formula
C22H22BrN5O2
Molecular weight
468.355000
Exact mass
467.095687
XLogP
3.3963
TPSA
85.2400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
GKPYOIONIPTTMQ-NHFJDJAPSA-N
SMILES
Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
Aliases
BDBM50191420 (preferred) (2''Z,3''E)-7-bromoindirubin-3''-[O-(2-piperazin-1-ylethyl)oxime (source_name) BDBM50191420 (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:BDBM50191420 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191420 Open - 10.1021/jm060314i PMID: 16854069
PubChem CID135423823 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\OCCN1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047961/BDB047961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047961/BDB047961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047961/BDB047961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047961/BDB047961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047961/BDB047961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50191420 IC50 5200 nM Low DOI: 10.1021/jm060314i
PMID: 16854069 		1