< Back to small molecule database

BDBM708506

E3L035224
Internal ID: BDB035224
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035224/BDB035224.sdf
Basic Properties
Compound ID
E3L035224
Internal ID
BDB035224
Molecular formula
C26H35N5O4
Molecular weight
481.597000
Exact mass
481.268905
XLogP
2.5181
TPSA
105.5600
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1040.00000000 nM
1 activity record(s) imported
InChIKey
HWQYJDCZGNQBCU-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCCCCN3CC4CC(C3)O4)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708506 (preferred) 3-(5-((7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)heptyl)amino)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708506 (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:BDBM708506 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708506 Open - 10.7270/Q23201CK
PubChem CID169093874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCCCCN3CC4CC(C3)O4)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035224/BDB035224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035224/BDB035224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035224/BDB035224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035224/BDB035224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035224/BDB035224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708506 IC50 1040 nM Low DOI: 10.7270/Q23201CK 1