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BDBM588370

E3L029438
Internal ID: BDB029438
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029438/BDB029438.sdf
Basic Properties
Compound ID
E3L029438
Internal ID
BDB029438
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 200000.00000000 nM
1 activity record(s) imported
InChIKey
YNILJRFSIPVMTE-UHFFFAOYSA-N
SMILES
[N-]=[N+]=NCCOCCOCCOCCNc1cc(-c2ccc3c(c2)NC(=O)C3)ccn1
Aliases
BDBM588370 (preferred) 6-[2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethylamino]-4-pyridinyl]-1,3-dihydroindol-2-one (source_name) BDBM588370 (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:BDBM588370 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588370 Open - 10.7270/Q2H41W8C
PubChem CID156194144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NCCOCCOCCOCCNc1cc(-c2ccc3c(c2)NC(=O)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029438/BDB029438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029438/BDB029438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029438/BDB029438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029438/BDB029438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029438/BDB029438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588370 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1