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BDBM708496

E3L035214
Internal ID: BDB035214
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035214/BDB035214.sdf
Basic Properties
Compound ID
E3L035214
Internal ID
BDB035214
Molecular formula
C29H39N5O3
Molecular weight
505.663000
Exact mass
505.305290
XLogP
3.8232
TPSA
105.1200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
QIVBYMZVLRKNGX-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCCCNC34CC5CC(CC3C5)C4)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708496 (preferred) 3-(5-((6-(((2R,3as,5S,6as)-hexahydro-2,5-methanopentalen-3a(1H)-yl)amino)hexyl)amino)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708496 (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:BDBM708496 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708496 Open - 10.7270/Q23201CK
PubChem CID175664434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCCCNC34CC5CC(CC3C5)C4)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035214/BDB035214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035214/BDB035214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035214/BDB035214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035214/BDB035214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035214/BDB035214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708496 IC50 460 nM Moderate DOI: 10.7270/Q23201CK 1