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BDBM765858

E3L040771
Internal ID: BDB040771
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040771/BDB040771.sdf
Basic Properties
Compound ID
E3L040771
Internal ID
BDB040771
Molecular formula
C25H33N5O5
Molecular weight
483.569000
Exact mass
483.248169
XLogP
1.6368
TPSA
111.2900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NYQVQOTXBLJIRF-UHFFFAOYSA-N
SMILES
Cc1cc(N2CC(NC(=O)OC3CN(C(=O)N(C)C4CC4)C3)C2)cc(C)c1C1CCC(=O)NC1=O
Aliases
BDBM765858 (preferred) [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-dimethylphenyl]azetidin-3-yl]carbamate (source_name) BDBM765858 (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:BDBM765858 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765858 Open - 10.7270/Q2DJ5MDK
PubChem CID176043867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CC(NC(=O)OC3CN(C(=O)N(C)C4CC4)C3)C2)cc(C)c1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040771/BDB040771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040771/BDB040771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040771/BDB040771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040771/BDB040771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040771/BDB040771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765858 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1