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BDBM588371

E3L029439
Internal ID: BDB029439
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029439/BDB029439.sdf
Basic Properties
Compound ID
E3L029439
Internal ID
BDB029439
Molecular formula
C22H27N7O5
Molecular weight
469.502000
Exact mass
469.207367
XLogP
2.6005
TPSA
159.5700
HBA / HBD
8 / 3
Rotatable bonds
15
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
ZGYOMTYWQSNXFC-UHFFFAOYSA-N
SMILES
[N-]=[N+]=NCCOCCOCCOCCNc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1
Aliases
BDBM588371 (preferred) 6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-N-(2-oxo-1,3-dihydroindol-5-yl)pyridine-3-carboxamide (source_name) BDBM588371 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588371 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588371 Open - 10.7270/Q2H41W8C
PubChem CID156220798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NCCOCCOCCOCCNc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029439/BDB029439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029439/BDB029439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029439/BDB029439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029439/BDB029439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029439/BDB029439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588371 IC50 50500 nM Low DOI: 10.7270/Q2H41W8C 1