< Back to small molecule database

BDBM708518

E3L035236
Internal ID: BDB035236
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035236/BDB035236.sdf
Basic Properties
Compound ID
E3L035236
Internal ID
BDB035236
Molecular formula
C31H39N5O3
Molecular weight
529.685000
Exact mass
529.305290
XLogP
3.5520
TPSA
87.5400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 10
Activity summary
IC50 unknown 3240.00000000 nM
1 activity record(s) imported
InChIKey
ZHMUZKOMMKHRFN-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(N3C4CC3CN(CCC35CC6CC(CC(C6)C3)C5)C4)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708518 (preferred) 3-(5-(3-(2-((3r,5r,7r)-adamantan-1-yl)ethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708518 (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:BDBM708518 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708518 Open - 10.7270/Q23201CK
PubChem CID175664440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(N3C4CC3CN(CCC35CC6CC(CC(C6)C3)C5)C4)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035236/BDB035236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035236/BDB035236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035236/BDB035236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035236/BDB035236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035236/BDB035236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708518 IC50 3240 nM Low DOI: 10.7270/Q23201CK 1