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BDBM708501

E3L035219
Internal ID: BDB035219
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035219/BDB035219.sdf
Basic Properties
Compound ID
E3L035219
Internal ID
BDB035219
Molecular formula
C27H36N4O4
Molecular weight
480.609000
Exact mass
480.273656
XLogP
3.0388
TPSA
93.5300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
ZLTIXAIJPFSJLM-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(CCCCCCCCN3CC4CC(C3)O4)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708501 (preferred) 3-(5-(8-(6-oxa-3-azabicyclo[3.1.1] heptan-3-yl)octyl)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708501 (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:BDBM708501 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708501 Open - 10.7270/Q23201CK
PubChem CID169093784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(CCCCCCCCN3CC4CC(C3)O4)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035219/BDB035219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035219/BDB035219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035219/BDB035219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035219/BDB035219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035219/BDB035219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708501 IC50 3400 nM Low DOI: 10.7270/Q23201CK 1