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BDBM588369

E3L029437
Internal ID: BDB029437
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029437/BDB029437.sdf
Basic Properties
Compound ID
E3L029437
Internal ID
BDB029437
Molecular formula
C22H26N6O5
Molecular weight
454.487000
Exact mass
454.196468
XLogP
2.3331
TPSA
147.5400
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
OYLSSTGHGGCHSC-UHFFFAOYSA-N
SMILES
[N-]=[N+]=NCCOCCOCCOCCNC(=O)c1cc(-c2ccc3c(c2)NC(=O)C3)ccn1
Aliases
BDBM588369 (preferred) N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-(2-oxo-1,3-dihydroindol-6-yl)pyridine-2-carboxamide (source_name) BDBM588369 (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:BDBM588369 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588369 Open - 10.7270/Q2H41W8C
PubChem CID156221131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1cc(-c2ccc3c(c2)NC(=O)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029437/BDB029437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029437/BDB029437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029437/BDB029437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029437/BDB029437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029437/BDB029437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588369 IC50 50500 nM Low DOI: 10.7270/Q2H41W8C 1