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BDBM588377

E3L029445
Internal ID: BDB029445
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029445/BDB029445.sdf
Basic Properties
Compound ID
E3L029445
Internal ID
BDB029445
Molecular formula
C21H26N6O4
Molecular weight
426.477000
Exact mass
426.201553
XLogP
3.0152
TPSA
130.4700
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
PITAYWBGJNAZST-UHFFFAOYSA-N
SMILES
[N-]=[N+]=NCCOCCOCCOCCNc1ccc(-c2ccc3c(c2)CC(=O)N3)cn1
Aliases
BDBM588377 (preferred) 5-[6-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroindol-2-one (source_name) BDBM588377 (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:BDBM588377 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588377 Open - 10.7270/Q2H41W8C
PubChem CID156194194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NCCOCCOCCOCCNc1ccc(-c2ccc3c(c2)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029445/BDB029445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029445/BDB029445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029445/BDB029445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029445/BDB029445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029445/BDB029445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588377 IC50 50500 nM Low DOI: 10.7270/Q2H41W8C 1