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BDBM708508

E3L035226
Internal ID: BDB035226
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035226/BDB035226.sdf
Basic Properties
Compound ID
E3L035226
Internal ID
BDB035226
Molecular formula
C30H44N6O4
Molecular weight
552.720000
Exact mass
552.342404
XLogP
2.8416
TPSA
108.8000
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2480.00000000 nM
1 activity record(s) imported
InChIKey
SEAPDMFXYWGQCZ-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCCCCN3CCC(N4CCOCC4)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708508 (preferred) 3-(2-methyl-5-((7-(4-morpholinopiperidin-1-yl)heptyl)amino)-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708508 (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:BDBM708508 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708508 Open - 10.7270/Q23201CK
PubChem CID169759123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCCCCN3CCC(N4CCOCC4)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035226/BDB035226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035226/BDB035226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035226/BDB035226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035226/BDB035226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035226/BDB035226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708508 IC50 2480 nM Low DOI: 10.7270/Q23201CK 1