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BDBM588378

E3L029446
Internal ID: BDB029446
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029446/BDB029446.sdf
Basic Properties
Compound ID
E3L029446
Internal ID
BDB029446
Molecular formula
C27H32N4O5
Molecular weight
492.576000
Exact mass
492.237270
XLogP
3.3661
TPSA
116.9600
HBA / HBD
8 / 3
Rotatable bonds
15
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
KGRQMODPGBTHBG-UHFFFAOYSA-N
SMILES
Nc1ccc(OCCOCCOCCOCCNc2ccc(-c3ccc4c(c3)CC(=O)N4)cn2)cc1
Aliases
BDBM588378 (preferred) 5-[6-[2-[2-[2-[2-(4-Aminophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroindol-2-one (source_name) BDBM588378 (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:BDBM588378 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588378 Open - 10.7270/Q2H41W8C
PubChem CID156194140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(OCCOCCOCCOCCNc2ccc(-c3ccc4c(c3)CC(=O)N4)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029446/BDB029446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029446/BDB029446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029446/BDB029446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029446/BDB029446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029446/BDB029446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588378 IC50 50500 nM Low DOI: 10.7270/Q2H41W8C 1